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NCID-ZINC04558876

 MMsINC code: MMs02391352
Type: Neutral
Formula: C10H13N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCCC
InChI:   InChI=1/C10H13N3O4/c1-2-3-6-11-9-5-4-8(12(14)15)7-10(9)13(16)17/h4-5,7,11H,2-3,6H2,1H3

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Potential Energy
Epot(MMFF94)=70.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -3.806  SlogP: 2.715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201573  Sterimol/B1: 2.45625  Sterimol/B2: 2.47446  Sterimol/B3: 4.01847
  Sterimol/B4: 5.26024  Sterimol/L: 15.2791 
 
 Surface and Volume Properties
  Accessible surface: 450.679  Positive charged surface: 222.845  Negative charged surface: 227.834  Volume: 210.375
  Hydrophobic surface: 260.064  Hydrophilic surface: 190.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.