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COMGENEX-ZINC06696974

 MMsINC code: MMs01188923
Type: Neutral
Formula: C15H19N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C)C(NC(=O)C(C)C)C
InChI:   InChI=1/C15H19N3O3/c1-8(2)14(19)16-9(3)13-17-11-7-10(15(20)21)5-6-12(11)18(13)4/h5-9H,1-4H3,(H,16,19)(H,20,21)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -2.38405  SlogP: 2.5594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888604  Sterimol/B1: 2.49851  Sterimol/B2: 2.54334  Sterimol/B3: 5.33927
  Sterimol/B4: 6.85272  Sterimol/L: 16.5013 
 
 Surface and Volume Properties
  Accessible surface: 545.807  Positive charged surface: 356.396  Negative charged surface: 189.412  Volume: 279.75
  Hydrophobic surface: 341.707  Hydrophilic surface: 204.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01188924
COMGENEX-ZINC06696974