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ASINEX-ZINC01456487

 MMsINC code: MMs00254878
Type: Neutral
Formula: C9H12N4O2
SMILES:   O1CCN(CC1)C(=O)N(CC#N)CC#N
InChI:   InChI=1/C9H12N4O2/c10-1-3-12(4-2-11)9(14)13-5-7-15-8-6-13/h3-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -0.43857  SlogP: -0.212232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134275  Sterimol/B1: 2.56104  Sterimol/B2: 3.53899  Sterimol/B3: 4.12576
  Sterimol/B4: 4.83658  Sterimol/L: 11.5201 
 
 Surface and Volume Properties
  Accessible surface: 394.756  Positive charged surface: 267.218  Negative charged surface: 127.538  Volume: 192.125
  Hydrophobic surface: 201.119  Hydrophilic surface: 193.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.