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PUBCHEM-ZINC05765267

 MMsINC code: MMs03378836
Type: Neutral
Formula: C18H20N6O2
SMILES:   O=C(Nc1cc2nc3cc(N(C)C)ccc3nc2cc1C)CN(N=O)C
InChI:   InChI=1/C18H20N6O2/c1-11-7-15-17(9-14(11)21-18(25)10-24(4)22-26)20-16-8-12(23(2)3)5-6-13(16)19-15/h5-9H,10H2,1-4H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.398 g/mol  logS: -2.98982  SlogP: 2.70912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186324  Sterimol/B1: 2.34116  Sterimol/B2: 2.95792  Sterimol/B3: 3.78556
  Sterimol/B4: 9.2744  Sterimol/L: 17.2288 
 
 Surface and Volume Properties
  Accessible surface: 615.011  Positive charged surface: 420.1  Negative charged surface: 194.911  Volume: 329.875
  Hydrophobic surface: 530.883  Hydrophilic surface: 84.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.