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PUBCHEM-ZINC05584387

 MMsINC code: MMs03314355
Type: Neutral
Formula: C22H22N6O2
SMILES:   O=C(Nc1ccccc1)NNC\C(=N\NC(=O)Nc1ccccc1)\c1ccccc1
InChI:   InChI=1/C22H22N6O2/c29-21(24-18-12-6-2-7-13-18)27-23-16-20(17-10-4-1-5-11-17)26-28-22(30)25-19-14-8-3-9-15-19/h1-15,23H,16H2,(H2,24,27,29)(H2,25,28,30)/b26-20+

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Potential Energy
Epot(MMFF94)=125.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.458 g/mol  logS: -5.26907  SlogP: 3.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765838  Sterimol/B1: 2.44246  Sterimol/B2: 2.46464  Sterimol/B3: 5.36035
  Sterimol/B4: 11.9094  Sterimol/L: 19.1296 
 
 Surface and Volume Properties
  Accessible surface: 728.079  Positive charged surface: 405.247  Negative charged surface: 322.831  Volume: 388.125
  Hydrophobic surface: 581.401  Hydrophilic surface: 146.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.