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CHEMBRIDGE-ZINC04406285

 MMsINC code: MMs00769199
Type: Neutral
Formula: C18H18N6O4
SMILES:   o1nc2c(n1)c(N1CCCC1)cc(Nc1ccc(NC(=O)C)cc1)c2[N+](=O)[O-]
InChI:   InChI=1/C18H18N6O4/c1-11(25)19-12-4-6-13(7-5-12)20-14-10-15(23-8-2-3-9-23)16-17(22-28-21-16)18(14)24(26)27/h4-7,10,20H,2-3,8-9H2,1H3,(H,19,25)

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Potential Energy
Epot(MMFF94)=214.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.38 g/mol  logS: -4.93932  SlogP: 3.4332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814069  Sterimol/B1: 3.28031  Sterimol/B2: 3.68729  Sterimol/B3: 5.86594
  Sterimol/B4: 6.28074  Sterimol/L: 16.5182 
 
 Surface and Volume Properties
  Accessible surface: 604.463  Positive charged surface: 343.615  Negative charged surface: 260.848  Volume: 332.25
  Hydrophobic surface: 351.309  Hydrophilic surface: 253.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.