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NCID-ZINC05328518

 MMsINC code: MMs02451586
Type: Neutral
Formula: C9H11N3O4
SMILES:   O(N(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H11N3O4/c1-11(2)16-9(13)10-7-3-5-8(6-4-7)12(14)15/h3-6H,1-2H3,(H,10,13)

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Potential Energy
Epot(MMFF94)=83.8641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.204 g/mol  logS: -2.22689  SlogP: 1.6199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429101  Sterimol/B1: 2.18009  Sterimol/B2: 2.68681  Sterimol/B3: 3.95906
  Sterimol/B4: 5.01511  Sterimol/L: 14.3947 
 
 Surface and Volume Properties
  Accessible surface: 435.626  Positive charged surface: 270.841  Negative charged surface: 164.785  Volume: 197.125
  Hydrophobic surface: 303.036  Hydrophilic surface: 132.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.