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PUBCHEM-ZINC05203856

 MMsINC code: MMs03223729
Type: Neutral
Formula: C17H20N4O
SMILES:   O=C(N\N=C\C=C\c1ccccc1)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C17H20N4O/c1-13-16(14(2)20-19-13)10-11-17(22)21-18-12-6-9-15-7-4-3-5-8-15/h3-9,12H,10-11H2,1-2H3,(H,19,20)(H,21,22)/b9-6+,18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.374 g/mol  logS: -3.05018  SlogP: 2.77451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402271  Sterimol/B1: 2.13437  Sterimol/B2: 3.85409  Sterimol/B3: 4.01312
  Sterimol/B4: 7.20717  Sterimol/L: 19.9223 
 
 Surface and Volume Properties
  Accessible surface: 599.642  Positive charged surface: 361.604  Negative charged surface: 238.038  Volume: 305
  Hydrophobic surface: 446.639  Hydrophilic surface: 153.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.