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PUBCHEM-ZINC02047581

 MMsINC code: MMs02865466
Type: Neutral
Formula: C13H11N5O
SMILES:   [O-]c1ccc[nH+]c1-c1[nH]c2cc(ccc2n1)C(N)=N
InChI:   InChI=1/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.265 g/mol  logS: -3.52789  SlogP: 1.47187  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.06423e-07  Sterimol/B1: 2.1498  Sterimol/B2: 2.1542  Sterimol/B3: 3.6559
  Sterimol/B4: 4.78347  Sterimol/L: 15.9405 
 
 Surface and Volume Properties
  Accessible surface: 453.985  Positive charged surface: 266.775  Negative charged surface: 187.21  Volume: 232.875
  Hydrophobic surface: 235.628  Hydrophilic surface: 218.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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


MMs02865467
PUBCHEM-ZINC02047581