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IBS-ZINC06764625

 MMsINC code: MMs01972068
Type: Neutral
Formula: C15H16N4
SMILES:   n12ncc(c1N=C(C)C(C)=C2NC)-c1ccccc1
InChI:   InChI=1/C15H16N4/c1-10-11(2)18-15-13(12-7-5-4-6-8-12)9-17-19(15)14(10)16-3/h4-9,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.321 g/mol  logS: -3.47563  SlogP: 3.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047843  Sterimol/B1: 2.80216  Sterimol/B2: 3.23741  Sterimol/B3: 3.75171
  Sterimol/B4: 6.22618  Sterimol/L: 13.6101 
 
 Surface and Volume Properties
  Accessible surface: 486.019  Positive charged surface: 339.634  Negative charged surface: 146.386  Volume: 254.5
  Hydrophobic surface: 456.904  Hydrophilic surface: 29.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.