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ALFAAESAR-ZINC00156177

 MMsINC code: MMs00020051
Type: Neutral
Formula: C12H10N4O
SMILES:   O(Cc1ccccc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C12H10N4O/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8H,6H2,(H,13,14,15,16)

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Potential Energy
Epot(MMFF94)=50.2261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.239 g/mol  logS: -3.60148  SlogP: 2.1983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806347  Sterimol/B1: 3.61715  Sterimol/B2: 3.61882  Sterimol/B3: 3.97926
  Sterimol/B4: 5.43226  Sterimol/L: 14.0792 
 
 Surface and Volume Properties
  Accessible surface: 447.619  Positive charged surface: 309.305  Negative charged surface: 138.315  Volume: 210.625
  Hydrophobic surface: 316.865  Hydrophilic surface: 130.754
 
 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.