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PUBCHEM-ZINC05975089

 MMsINC code: MMs03470763
Type: Neutral
Formula: C7H12N4O3
SMILES:   OC(CCn1ccnc1[N+](=O)[O-])CN
InChI:   InChI=1/C7H12N4O3/c8-5-6(12)1-3-10-4-2-9-7(10)11(13)14/h2,4,6,12H,1,3,5,8H2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=46.0598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.198 g/mol  logS: -0.96567  SlogP: -0.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837769  Sterimol/B1: 2.28888  Sterimol/B2: 2.92651  Sterimol/B3: 3.65338
  Sterimol/B4: 5.88076  Sterimol/L: 12.3008 
 
 Surface and Volume Properties
  Accessible surface: 395.732  Positive charged surface: 259.086  Negative charged surface: 136.646  Volume: 176.625
  Hydrophobic surface: 174.004  Hydrophilic surface: 221.728
 
 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


MMs03470764
PUBCHEM-ZINC05975089