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PUBCHEM-ZINC05893018

 MMsINC code: MMs03432624
Type: Neutral
Formula: C7H12N4O3
SMILES:   OC(CN)Cn1cc([N+](=O)[O-])nc1C
InChI:   InChI=1/C7H12N4O3/c1-5-9-7(11(13)14)4-10(5)3-6(12)2-8/h4,6,12H,2-3,8H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=59.0639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.198 g/mol  logS: -0.46571  SlogP: -0.31428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908277  Sterimol/B1: 2.22401  Sterimol/B2: 2.83953  Sterimol/B3: 3.1419
  Sterimol/B4: 6.79312  Sterimol/L: 12.9726 
 
 Surface and Volume Properties
  Accessible surface: 393.205  Positive charged surface: 234.191  Negative charged surface: 159.015  Volume: 177.875
  Hydrophobic surface: 168.927  Hydrophilic surface: 224.278
 
 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


MMs03432625
PUBCHEM-ZINC05893018