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CHEMBRIDGE-ZINC00271745

 MMsINC code: MMs00599429
Type: Neutral
Formula: C10H10N4O
SMILES:   O=C(N\N=C\c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C10H10N4O/c1-7(15)14-11-6-10-12-8-4-2-3-5-9(8)13-10/h2-6H,1H3,(H,12,13)(H,14,15)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.217 g/mol  logS: -2.02913  SlogP: 1.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0041493  Sterimol/B1: 2.37497  Sterimol/B2: 2.37514  Sterimol/B3: 3.80521
  Sterimol/B4: 4.06754  Sterimol/L: 15.2007 
 
 Surface and Volume Properties
  Accessible surface: 423.97  Positive charged surface: 257.281  Negative charged surface: 166.69  Volume: 194
  Hydrophobic surface: 283.831  Hydrophilic surface: 140.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.