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COMGENEX-ZINC06690096

 MMsINC code: MMs01185345
Type: Ionized
Formula: C17H21N4O3-
SMILES:   O=C([O-])c1cc2nc(n(c2cc1)C1CC1)C(NC(=O)NC(C)C)C
InChI:   InChI=1/C17H22N4O3/c1-9(2)18-17(24)19-10(3)15-20-13-8-11(16(22)23)4-7-14(13)21(15)12-5-6-12/h4,7-10,12H,5-6H2,1-3H3,(H,22,23)(H2,18,19,24)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.85116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -3.28162  SlogP: 1.6943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0947458  Sterimol/B1: 4.04768  Sterimol/B2: 4.21146  Sterimol/B3: 4.68343
  Sterimol/B4: 7.35434  Sterimol/L: 16.8579 
 
 Surface and Volume Properties
  Accessible surface: 597.67  Positive charged surface: 363.944  Negative charged surface: 233.727  Volume: 319.625
  Hydrophobic surface: 357.319  Hydrophilic surface: 240.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01185344
COMGENEX-ZINC06690096