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NCID-ZINC01663723

 MMsINC code: MMs02300058
Type: Neutral
Formula: C20H17N7O3
SMILES:   O(C(=O)N(N=Nc1nc(OCc2ccccc2)c2[nH]cnc2n1)C)c1ccccc1
InChI:   InChI=1/C20H17N7O3/c1-27(20(28)30-15-10-6-3-7-11-15)26-25-19-23-17-16(21-13-22-17)18(24-19)29-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,21,22,23,24)/b26-25+

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Potential Energy
Epot(MMFF94)=65.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.402 g/mol  logS: -6.25981  SlogP: 4.3278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344411  Sterimol/B1: 2.15585  Sterimol/B2: 3.62654  Sterimol/B3: 3.64245
  Sterimol/B4: 10.0208  Sterimol/L: 22.2055 
 
 Surface and Volume Properties
  Accessible surface: 721.706  Positive charged surface: 458.156  Negative charged surface: 263.551  Volume: 366.375
  Hydrophobic surface: 574.168  Hydrophilic surface: 147.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.