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CHEMBLOCK-ZINC00089895

 MMsINC code: MMs00496084
Type: Neutral
Formula: C17H17N3O4
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H17N3O4/c1-12-18-16-4-2-3-5-17(16)19(12)10-14(21)11-24-15-8-6-13(7-9-15)20(22)23/h2-9,14,21H,10-11H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=87.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.34 g/mol  logS: -4.12329  SlogP: 2.95922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540779  Sterimol/B1: 2.28034  Sterimol/B2: 3.63724  Sterimol/B3: 3.99492
  Sterimol/B4: 8.11709  Sterimol/L: 18.3515 
 
 Surface and Volume Properties
  Accessible surface: 572.92  Positive charged surface: 297.252  Negative charged surface: 275.668  Volume: 300.375
  Hydrophobic surface: 427.874  Hydrophilic surface: 145.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.