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ASINEX-ZINC04103482

 MMsINC code: MMs00303811
Type: Neutral
Formula: C12H13N5
SMILES:   [nH]1c2CCCCc2cc1-c1[nH]nc(N)c1C#N
InChI:   InChI=1/C12H13N5/c13-6-8-11(16-17-12(8)14)10-5-7-3-1-2-4-9(7)15-10/h5,15H,1-4H2,(H3,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.271 g/mol  logS: -2.1  SlogP: 1.73742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364212  Sterimol/B1: 2.52359  Sterimol/B2: 2.76926  Sterimol/B3: 3.29826
  Sterimol/B4: 6.09394  Sterimol/L: 14.1265 
 
 Surface and Volume Properties
  Accessible surface: 444.659  Positive charged surface: 306.065  Negative charged surface: 138.594  Volume: 219
  Hydrophobic surface: 232.265  Hydrophilic surface: 212.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.