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PUBCHEM-ZINC05338036

 MMsINC code: MMs03244270
Type: Neutral
Formula: C9H12N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCCN
InChI:   InChI=1/C9H12N4O4/c10-4-1-5-11-8-3-2-7(12(14)15)6-9(8)13(16)17/h2-3,6,11H,1,4-5,10H2

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Potential Energy
Epot(MMFF94)=69.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.219 g/mol  logS: -2.65493  SlogP: 1.2637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190535  Sterimol/B1: 2.33677  Sterimol/B2: 2.53855  Sterimol/B3: 2.57907
  Sterimol/B4: 6.75034  Sterimol/L: 15.0123 
 
 Surface and Volume Properties
  Accessible surface: 441.524  Positive charged surface: 228.48  Negative charged surface: 213.044  Volume: 203.25
  Hydrophobic surface: 207.445  Hydrophilic surface: 234.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03244271
PUBCHEM-ZINC05338036