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IBS-ZINC05066919

 MMsINC code: MMs01920678
Type: Neutral
Formula: C16H16N6O3
SMILES:   o1cccc1CNc1nc(Nc2ccc(cc2)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C16H16N6O3/c1-10-4-6-11(7-5-10)19-15-13(22(23)24)14(17)20-16(21-15)18-9-12-3-2-8-25-12/h2-8H,9H2,1H3,(H4,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=45.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.343 g/mol  logS: -5.43328  SlogP: 3.49052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521716  Sterimol/B1: 2.16347  Sterimol/B2: 2.80494  Sterimol/B3: 3.72619
  Sterimol/B4: 10.4704  Sterimol/L: 14.1851 
 
 Surface and Volume Properties
  Accessible surface: 597.548  Positive charged surface: 331.463  Negative charged surface: 266.085  Volume: 306.125
  Hydrophobic surface: 385.927  Hydrophilic surface: 211.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.