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ASINEX-ZINC01337930

 MMsINC code: MMs00239032
Type: Neutral
Formula: C12H13N3O2
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC#N)CC
InChI:   InChI=1/C12H13N3O2/c1-3-17-12(16)11-8-10-9(4-6-14(10)2)15(11)7-5-13/h4,6,8H,3,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -1.11405  SlogP: 2.30568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369321  Sterimol/B1: 2.43676  Sterimol/B2: 4.14598  Sterimol/B3: 4.1744
  Sterimol/B4: 4.64627  Sterimol/L: 14.2389 
 
 Surface and Volume Properties
  Accessible surface: 456.778  Positive charged surface: 291.087  Negative charged surface: 165.691  Volume: 224.875
  Hydrophobic surface: 296.527  Hydrophilic surface: 160.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.