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PUBCHEM-ZINC05117092

 MMsINC code: MMs03204701
Type: Neutral
Formula: C10H15N3O4
SMILES:   OCCN(CCO)c1cc([N+](=O)[O-])c(N)cc1
InChI:   InChI=1/C10H15N3O4/c11-9-2-1-8(7-10(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)=98.2553 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: 0.140479  Sterimol/B1: 2.81392  Sterimol/B2: 2.9276  Sterimol/B3: 4.31047
  Sterimol/B4: 6.09115  Sterimol/L: 11.2151 
 
 Surface and Volume Properties
  Accessible surface: 442.182  Positive charged surface: 301.048  Negative charged surface: 141.134  Volume: 216.125
  Hydrophobic surface: 212.592  Hydrophilic surface: 229.59
 
 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.