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IBS-ZINC04116733

 MMsINC code: MMs01881122
Type: Neutral
Formula: C19H21N5O3
SMILES:   o1nc2c(n1)c(N1CCCCC1)cc(Nc1ccc(cc1C)C)c2[N+](=O)[O-]
InChI:   InChI=1/C19H21N5O3/c1-12-6-7-14(13(2)10-12)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)=196.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.409 g/mol  logS: -5.56603  SlogP: 4.48174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140957  Sterimol/B1: 2.07879  Sterimol/B2: 2.99667  Sterimol/B3: 4.45129
  Sterimol/B4: 10.3321  Sterimol/L: 12.3291 
 
 Surface and Volume Properties
  Accessible surface: 593.383  Positive charged surface: 352.099  Negative charged surface: 241.283  Volume: 337.125
  Hydrophobic surface: 411.37  Hydrophilic surface: 182.013
 
 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.