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PUBCHEM-ZINC05338035

 MMsINC code: MMs03244268
Type: Neutral
Formula: C10H14N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCCCN
InChI:   InChI=1/C10H14N4O4/c11-5-1-2-6-12-9-4-3-8(13(15)16)7-10(9)14(17)18/h3-4,7,12H,1-2,5-6,11H2

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Potential Energy
Epot(MMFF94)=68.0727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.246 g/mol  logS: -2.8567  SlogP: 1.6538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017819  Sterimol/B1: 2.44468  Sterimol/B2: 2.56774  Sterimol/B3: 2.57692
  Sterimol/B4: 6.76043  Sterimol/L: 16.2919 
 
 Surface and Volume Properties
  Accessible surface: 472.134  Positive charged surface: 256.361  Negative charged surface: 215.772  Volume: 222.25
  Hydrophobic surface: 238.455  Hydrophilic surface: 233.679
 
 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


MMs03244269
PUBCHEM-ZINC05338035