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NCID-ZINC05339806

 MMsINC code: MMs02452676
Type: Neutral
Formula: C11H11N5O4
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2N1CCN(CC1)C=O
InChI:   InChI=1/C11H11N5O4/c17-7-14-3-5-15(6-4-14)8-1-2-9(16(18)19)11-10(8)12-20-13-11/h1-2,7H,3-6H2

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Potential Energy
Epot(MMFF94)=158.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.24 g/mol  logS: -2.66887  SlogP: 0.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109457  Sterimol/B1: 2.82928  Sterimol/B2: 3.54086  Sterimol/B3: 3.63114
  Sterimol/B4: 5.79272  Sterimol/L: 14.4491 
 
 Surface and Volume Properties
  Accessible surface: 450.615  Positive charged surface: 270.108  Negative charged surface: 180.507  Volume: 228.5
  Hydrophobic surface: 210.67  Hydrophilic surface: 239.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.