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NCID-ZINC01703492

 MMsINC code: MMs02332522
Type: Ionized
Formula: C17H19N4O4-
SMILES:   O=C(NC(C(C)C)C(=O)NC(C(=O)[O-])C)c1nc2c(nc1)cccc2
InChI:   InChI=1/C17H20N4O4/c1-9(2)14(16(23)19-10(3)17(24)25)21-15(22)13-8-18-11-6-4-5-7-12(11)20-13/h4-10,14H,1-3H3,(H,19,23)(H,21,22)(H,24,25)/p-1/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -2.46995  SlogP: -0.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097452  Sterimol/B1: 2.34772  Sterimol/B2: 4.17302  Sterimol/B3: 5.59306
  Sterimol/B4: 5.81037  Sterimol/L: 17.386 
 
 Surface and Volume Properties
  Accessible surface: 595.308  Positive charged surface: 347.48  Negative charged surface: 247.829  Volume: 322.5
  Hydrophobic surface: 358.837  Hydrophilic surface: 236.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02332521
NCID-ZINC01703492