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COMGENEX-ZINC06690106

 MMsINC code: MMs01185362
Type: Ionized
Formula: C15H19N4O3-
SMILES:   O=C([O-])c1cc2nc(n(c2cc1)CC)CNC(=O)NC(C)C
InChI:   InChI=1/C15H20N4O3/c1-4-19-12-6-5-10(14(20)21)7-11(12)18-13(19)8-16-15(22)17-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,20,21)(H2,16,17,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.93443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.342 g/mol  logS: -2.72924  SlogP: 1.1601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0730327  Sterimol/B1: 2.32474  Sterimol/B2: 3.69802  Sterimol/B3: 3.90447
  Sterimol/B4: 6.17551  Sterimol/L: 17.3293 
 
 Surface and Volume Properties
  Accessible surface: 539.753  Positive charged surface: 329.359  Negative charged surface: 210.394  Volume: 290.25
  Hydrophobic surface: 311.317  Hydrophilic surface: 228.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01185361
COMGENEX-ZINC06690106