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PUBCHEM-ZINC05161699

 MMsINC code: MMs03217156
Type: Neutral
Formula: C10H15N3O4
SMILES:   OCCN(CCO)c1cc(N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C10H15N3O4/c11-9-7-8(1-2-10(9)13(16)17)12(3-5-14)4-6-15/h1-2,7,14-15H,3-6,11H2

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Potential Energy
Epot(MMFF94)=102.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: -1.41832  SlogP: -0.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144453  Sterimol/B1: 2.89149  Sterimol/B2: 2.99083  Sterimol/B3: 4.27175
  Sterimol/B4: 6.04071  Sterimol/L: 11.8708 
 
 Surface and Volume Properties
  Accessible surface: 439.31  Positive charged surface: 299.635  Negative charged surface: 139.675  Volume: 217.625
  Hydrophobic surface: 210.436  Hydrophilic surface: 228.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.