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IFLAB-ZINC05251516

 MMsINC code: MMs02083233
Type: Neutral
Formula: C10H11N3O5
SMILES:   OCCNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H11N3O5/c14-5-4-11-9(15)10(16)12-7-2-1-3-8(6-7)13(17)18/h1-3,6,14H,4-5H2,(H,11,15)(H,12,16)

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Potential Energy
Epot(MMFF94)=73.5958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.214 g/mol  logS: -2.34723  SlogP: -0.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290208  Sterimol/B1: 2.52055  Sterimol/B2: 2.5473  Sterimol/B3: 3.66627
  Sterimol/B4: 5.90619  Sterimol/L: 16.1216 
 
 Surface and Volume Properties
  Accessible surface: 464.931  Positive charged surface: 260.982  Negative charged surface: 203.949  Volume: 212.875
  Hydrophobic surface: 235.874  Hydrophilic surface: 229.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.