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NCID-ZINC01576837

 MMsINC code: MMs02235305
Type: Neutral
Formula: C12H12N6
SMILES:   n1n(c2N=CN\C(=N\NC)\c2c1)-c1ccccc1
InChI:   InChI=1/C12H12N6/c1-13-17-11-10-7-16-18(12(10)15-8-14-11)9-5-3-2-4-6-9/h2-8,13H,1H3,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.27 g/mol  logS: -2.34496  SlogP: 1.0163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380959  Sterimol/B1: 2.47186  Sterimol/B2: 2.59753  Sterimol/B3: 3.19835
  Sterimol/B4: 6.3214  Sterimol/L: 14.9212 
 
 Surface and Volume Properties
  Accessible surface: 467.065  Positive charged surface: 320.73  Negative charged surface: 146.335  Volume: 227.75
  Hydrophobic surface: 352.804  Hydrophilic surface: 114.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.