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COMGENEX-ZINC06690106

 MMsINC code: MMs01185361
Type: Neutral
Formula: C15H20N4O3
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.61458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.35 g/mol  logS: -2.46879  SlogP: 2.4948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579102  Sterimol/B1: 2.49535  Sterimol/B2: 2.66667  Sterimol/B3: 4.80673
  Sterimol/B4: 7.04888  Sterimol/L: 17.8429 
 
 Surface and Volume Properties
  Accessible surface: 568.414  Positive charged surface: 373.41  Negative charged surface: 195.004  Volume: 292.75
  Hydrophobic surface: 322.6  Hydrophilic surface: 245.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01185362
COMGENEX-ZINC06690106