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PUBCHEM-ZINC03591064

 MMsINC code: MMs03018040
Type: Neutral
Formula: C13H11N5O
SMILES:   O=C1NC=CC=C1c1[nH]c2cc(ccc2n1)C(N)=N
InChI:   InChI=1/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.265 g/mol  logS: -3.17223  SlogP: 0.87387  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.50192e-07  Sterimol/B1: 2.09721  Sterimol/B2: 2.09784  Sterimol/B3: 3.35555
  Sterimol/B4: 5.0329  Sterimol/L: 15.965 
 
 Surface and Volume Properties
  Accessible surface: 449.537  Positive charged surface: 257.458  Negative charged surface: 192.079  Volume: 232.5
  Hydrophobic surface: 240.646  Hydrophilic surface: 208.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03018041
PUBCHEM-ZINC03591064