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CHEMBLOCK-ZINC04629511

 MMsINC code: MMs00567039
Type: Neutral
Formula: C10H10N4
SMILES:   [nH]1c2c3nc([nH]c3ccc2nc1C)C
InChI:   InChI=1/C10H10N4/c1-5-11-7-3-4-8-10(9(7)13-5)14-6(2)12-8/h3-4H,1-2H3,(H,11,13)(H,12,14)

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Potential Energy
Epot(MMFF94)=37.7546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.218 g/mol  logS: -2.20886  SlogP: 2.05604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147073  Sterimol/B1: 2.09895  Sterimol/B2: 2.42883  Sterimol/B3: 2.51208
  Sterimol/B4: 6.27152  Sterimol/L: 12.7901 
 
 Surface and Volume Properties
  Accessible surface: 395.96  Positive charged surface: 255.422  Negative charged surface: 140.538  Volume: 178.625
  Hydrophobic surface: 302.434  Hydrophilic surface: 93.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00567040
CHEMBLOCK-ZINC04629511