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NCID-ZINC01703225

 MMsINC code: MMs02332349
Type: Neutral
Formula: C14H10N4
SMILES:   n1nc2cc(cc3nnc4cc(cc1c4c23)C)C
InChI:   InChI=1/C14H10N4/c1-7-3-9-13-10(4-7)16-18-12-6-8(2)5-11(14(12)13)17-15-9/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.262 g/mol  logS: -4.76242  SlogP: 2.78084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00968419  Sterimol/B1: 2.51211  Sterimol/B2: 2.51479  Sterimol/B3: 4.23354
  Sterimol/B4: 4.23386  Sterimol/L: 13.832 
 
 Surface and Volume Properties
  Accessible surface: 427.365  Positive charged surface: 214.048  Negative charged surface: 202.697  Volume: 217.375
  Hydrophobic surface: 308.977  Hydrophilic surface: 118.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.