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IBS-ZINC02439554

 MMsINC code: MMs01864880
Type: Ionized
Formula: C17H21N4O4-
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(C)C)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C17H22N4O4/c1-9(2)13(17(24)25)18-15(22)14(10(3)4)21-16(23)11-7-5-6-8-12(11)19-20-21/h5-10,13-14H,1-4H3,(H,18,22)(H,24,25)/p-1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -3.64508  SlogP: 1.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117837  Sterimol/B1: 2.58608  Sterimol/B2: 2.91263  Sterimol/B3: 4.80992
  Sterimol/B4: 8.04192  Sterimol/L: 15.6522 
 
 Surface and Volume Properties
  Accessible surface: 585.142  Positive charged surface: 328.682  Negative charged surface: 256.46  Volume: 325.5
  Hydrophobic surface: 396.992  Hydrophilic surface: 188.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01864879
IBS-ZINC02439554