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PUBCHEM-ZINC01629051

 MMsINC code: MMs02816796
Type: Neutral
Formula: C11H11N3O3
SMILES:   OC(Cn1ccnc1[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C11H11N3O3/c15-10(9-4-2-1-3-5-9)8-13-7-6-12-11(13)14(16)17/h1-7,10,15H,8H2/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=67.4941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.227 g/mol  logS: -2.84044  SlogP: 1.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443213  Sterimol/B1: 2.53675  Sterimol/B2: 3.43306  Sterimol/B3: 3.9542
  Sterimol/B4: 4.88039  Sterimol/L: 13.3555 
 
 Surface and Volume Properties
  Accessible surface: 419.248  Positive charged surface: 219.223  Negative charged surface: 200.025  Volume: 210.875
  Hydrophobic surface: 274.662  Hydrophilic surface: 144.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.