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IBS-ZINC04116732

 MMsINC code: MMs01881121
Type: Neutral
Formula: C19H21N5O3
SMILES:   o1nc2c(n1)c(N1CCCCC1)cc(Nc1cc(C)c(cc1)C)c2[N+](=O)[O-]
InChI:   InChI=1/C19H21N5O3/c1-12-6-7-14(10-13(12)2)20-15-11-16(23-8-4-3-5-9-23)17-18(22-27-21-17)19(15)24(25)26/h6-7,10-11,20H,3-5,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.409 g/mol  logS: -5.87948  SlogP: 4.48174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125487  Sterimol/B1: 2.80051  Sterimol/B2: 3.76923  Sterimol/B3: 4.58557
  Sterimol/B4: 9.24833  Sterimol/L: 13.751 
 
 Surface and Volume Properties
  Accessible surface: 602.092  Positive charged surface: 354.597  Negative charged surface: 247.495  Volume: 336.25
  Hydrophobic surface: 412.273  Hydrophilic surface: 189.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.