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PUBCHEM-ZINC05973932

 MMsINC code: MMs03469477
Type: Neutral
Formula: C13H12N6O
SMILES:   O=C1NC=CC(=C1)c1[nH]nc(n1)-c1cc(ncc1)CN
InChI:   InChI=1/C13H12N6O/c14-7-10-5-8(1-3-15-10)12-17-13(19-18-12)9-2-4-16-11(20)6-9/h1-6H,7,14H2,(H,16,20)(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.28 g/mol  logS: -2.14351  SlogP: 0.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113164  Sterimol/B1: 2.50276  Sterimol/B2: 2.95336  Sterimol/B3: 3.69577
  Sterimol/B4: 5.0602  Sterimol/L: 16.1951 
 
 Surface and Volume Properties
  Accessible surface: 490.689  Positive charged surface: 322.067  Negative charged surface: 168.622  Volume: 244.25
  Hydrophobic surface: 268.112  Hydrophilic surface: 222.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03469478
PUBCHEM-ZINC05973932