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PUBCHEM-ZINC01572712

 MMsINC code: MMs02814916
Type: Neutral
Formula: C8H13N3O4
SMILES:   OC(CCCn1ccnc1[N+](=O)[O-])CO
InChI:   InChI=1/C8H13N3O4/c12-6-7(13)2-1-4-10-5-3-9-8(10)11(14)15/h3,5,7,12-13H,1-2,4,6H2/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=52.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.209 g/mol  logS: -1.27354  SlogP: 0.1911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071408  Sterimol/B1: 2.47591  Sterimol/B2: 2.83611  Sterimol/B3: 3.61022
  Sterimol/B4: 5.88927  Sterimol/L: 13.5631 
 
 Surface and Volume Properties
  Accessible surface: 418.148  Positive charged surface: 270.504  Negative charged surface: 147.644  Volume: 189.875
  Hydrophobic surface: 205.349  Hydrophilic surface: 212.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.