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AURORAFEINCHEMIE-ZINC02229092

 MMsINC code: MMs00452135
Type: Ionized
Formula: C18H21N4O4-
SMILES:   O=C1N(N=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C18H22N4O4/c1-11(18(25)26)19-16(23)13-8-6-12(7-9-13)10-22-17(24)14-4-2-3-5-15(14)20-21-22/h2-5,11-13H,6-10H2,1H3,(H,19,23)(H,25,26)/p-1/t11-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.39 g/mol  logS: -3.29952  SlogP: 1.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629957  Sterimol/B1: 3.39539  Sterimol/B2: 4.08803  Sterimol/B3: 4.69911
  Sterimol/B4: 5.56433  Sterimol/L: 17.6333 
 
 Surface and Volume Properties
  Accessible surface: 601.951  Positive charged surface: 355.858  Negative charged surface: 246.093  Volume: 330.625
  Hydrophobic surface: 441.892  Hydrophilic surface: 160.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00452134
AURORAFEINCHEMIE-ZINC02229092