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ASINEX-ZINC00290539

 MMsINC code: MMs00110448
Type: Neutral
Formula: C9H11N3O3
SMILES:   O=C(Nc1[n+]([O-])c(NC(=O)C)ccc1)C
InChI:   InChI=1/C9H11N3O3/c1-6(13)10-8-4-3-5-9(12(8)15)11-7(2)14/h3-5H,1-2H3,(H,10,13)(H,11,14)

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Potential Energy
Epot(MMFF94)=81.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.205 g/mol  logS: -1.50145  SlogP: 0.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174785  Sterimol/B1: 2.28212  Sterimol/B2: 2.46093  Sterimol/B3: 2.98046
  Sterimol/B4: 5.5529  Sterimol/L: 14.0372 
 
 Surface and Volume Properties
  Accessible surface: 405.759  Positive charged surface: 235.113  Negative charged surface: 170.646  Volume: 185.875
  Hydrophobic surface: 258.009  Hydrophilic surface: 147.75
 
 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.