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NCID-ZINC06010065

 MMsINC code: MMs02516793
Type: Neutral
Formula: C17H16N4O
SMILES:   O=C1NN=C(N1\N=C(\C)/c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C17H16N4O/c1-13(15-10-6-3-7-11-15)20-21-16(18-19-17(21)22)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,19,22)/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -4.38385  SlogP: 2.99197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098609  Sterimol/B1: 3.04997  Sterimol/B2: 3.17597  Sterimol/B3: 4.49411
  Sterimol/B4: 6.04586  Sterimol/L: 16.5746 
 
 Surface and Volume Properties
  Accessible surface: 546.243  Positive charged surface: 308.88  Negative charged surface: 237.362  Volume: 287.25
  Hydrophobic surface: 444.653  Hydrophilic surface: 101.59
 
 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.