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IBS-ZINC00491417

MMsINC code: MMs01738526

Type: Neutral
Formula: C12H12N4O
SMILES:   O=C(N)c1n(ncc1\N=C\c1ccccc1)C
InChI:   InChI=1/C12H12N4O/c1-16-11(12(13)17)10(8-15-16)14-7-9-5-3-2-4-6-9/h2-8H,1H3,(H2,13,17)/b14-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.7937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.255 g/mol  logS: -2.04471  SlogP: 1.6288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216171  Sterimol/B1: 3.01937  Sterimol/B2: 3.07684  Sterimol/B3: 3.78233
  Sterimol/B4: 5.10604  Sterimol/L: 14.3789 
 
 Surface and Volume Properties
  Accessible surface: 464.278  Positive charged surface: 304.658  Negative charged surface: 159.62  Volume: 220.5
  Hydrophobic surface: 322.852  Hydrophilic surface: 141.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.