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ASINEX-ZINC04152556

 MMsINC code: MMs00311240
Type: Neutral
Formula: C10H8N4O
SMILES:   o1c2c(ncnc2NN)c2c1cccc2
InChI:   InChI=1/C10H8N4O/c11-14-10-9-8(12-5-13-10)6-3-1-2-4-7(6)15-9/h1-5H,11H2,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.201 g/mol  logS: -3.56062  SlogP: 1.6616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00251455  Sterimol/B1: 2.097  Sterimol/B2: 2.20629  Sterimol/B3: 4.33887
  Sterimol/B4: 4.59284  Sterimol/L: 12.6177 
 
 Surface and Volume Properties
  Accessible surface: 393.422  Positive charged surface: 256.482  Negative charged surface: 131.097  Volume: 180.75
  Hydrophobic surface: 211.845  Hydrophilic surface: 181.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.