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PUBCHEM-ZINC00041227

 MMsINC code: MMs02628890
Type: Neutral
Formula: C14H11N3O
SMILES:   Oc1ccccc1-c1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C14H11N3O/c18-12-9-5-4-8-11(12)14-15-13(16-17-14)10-6-2-1-3-7-10/h1-9,18H,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=64.1655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.262 g/mol  logS: -4.99275  SlogP: 2.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00170446  Sterimol/B1: 2.14133  Sterimol/B2: 2.14936  Sterimol/B3: 3.45523
  Sterimol/B4: 4.76481  Sterimol/L: 15.2192 
 
 Surface and Volume Properties
  Accessible surface: 457.13  Positive charged surface: 258.865  Negative charged surface: 198.265  Volume: 227.875
  Hydrophobic surface: 362.881  Hydrophilic surface: 94.249
 
 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.