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PUBCHEM-ZINC05336901

 MMsINC code: MMs03243711
Type: Neutral
Formula: C19H19N5O4
SMILES:   Oc1cc(C)c(Nc2nc(nc(Nc3ccc(O)cc3C)c2[N+](=O)[O-])C)cc1
InChI:   InChI=1/C19H19N5O4/c1-10-8-13(25)4-6-15(10)22-18-17(24(27)28)19(21-12(3)20-18)23-16-7-5-14(26)9-11(16)2/h4-9,25-26H,1-3H3,(H2,20,21,22,23)

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Potential Energy
Epot(MMFF94)=108.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.392 g/mol  logS: -4.53046  SlogP: 4.20846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256578  Sterimol/B1: 2.26515  Sterimol/B2: 2.73571  Sterimol/B3: 4.2835
  Sterimol/B4: 7.49923  Sterimol/L: 17.8285 
 
 Surface and Volume Properties
  Accessible surface: 628.3  Positive charged surface: 361.934  Negative charged surface: 266.366  Volume: 343.125
  Hydrophobic surface: 418.614  Hydrophilic surface: 209.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.