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NANOSIN-ZINC04750832

 MMsINC code: MMs02211892
Type: Neutral
Formula: C20H20N6O
SMILES:   O(CCC)c1ccccc1\C=N/Nc1nc2[nH]c3c(c2nn1)cccc3C
InChI:   InChI=1/C20H20N6O/c1-3-11-27-16-10-5-4-8-14(16)12-21-25-20-23-19-18(24-26-20)15-9-6-7-13(2)17(15)22-19/h4-10,12H,3,11H2,1-2H3,(H2,22,23,25,26)/b21-12-

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Potential Energy
Epot(MMFF94)=136.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.421 g/mol  logS: -6.11404  SlogP: 4.04932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257603  Sterimol/B1: 2.37715  Sterimol/B2: 3.43138  Sterimol/B3: 4.48692
  Sterimol/B4: 6.40981  Sterimol/L: 20.8807 
 
 Surface and Volume Properties
  Accessible surface: 659.834  Positive charged surface: 411.794  Negative charged surface: 242.525  Volume: 345.625
  Hydrophobic surface: 498.964  Hydrophilic surface: 160.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.