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PUBCHEM-ZINC00873465

 MMsINC code: MMs02740213
Type: Neutral
Formula: C15H13N5O
SMILES:   O=C(Cn1nc(nn1)-c1ccccc1N)c1ccccc1
InChI:   InChI=1/C15H13N5O/c16-13-9-5-4-8-12(13)15-17-19-20(18-15)10-14(21)11-6-2-1-3-7-11/h1-9H,10,16H2

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Potential Energy
Epot(MMFF94)=79.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.303 g/mol  logS: -3.73526  SlogP: 2.0716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534893  Sterimol/B1: 3.58436  Sterimol/B2: 3.70906  Sterimol/B3: 4.14983
  Sterimol/B4: 4.43142  Sterimol/L: 17.1712 
 
 Surface and Volume Properties
  Accessible surface: 523.024  Positive charged surface: 282.118  Negative charged surface: 240.906  Volume: 260.375
  Hydrophobic surface: 389.263  Hydrophilic surface: 133.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.