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PUBCHEM-ZINC05974294

 MMsINC code: MMs03469955
Type: Neutral
Formula: C13H11N5O
SMILES:   O=C1CC=CN=C1c1[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/h1,3-6H,2H2,(H3,14,15)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.265 g/mol  logS: -3.12364  SlogP: 1.12257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00692976  Sterimol/B1: 2.45758  Sterimol/B2: 2.98287  Sterimol/B3: 3.07237
  Sterimol/B4: 5.25725  Sterimol/L: 15.959 
 
 Surface and Volume Properties
  Accessible surface: 458.768  Positive charged surface: 296.321  Negative charged surface: 162.447  Volume: 230.875
  Hydrophobic surface: 237.892  Hydrophilic surface: 220.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03469956
PUBCHEM-ZINC05974294