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PUBCHEM-ZINC05386701

 MMsINC code: MMs03255079
Type: Neutral
Formula: C8H12N4O3
SMILES:   O1CCN(CC1)c1ncn(C)c1[N+](=O)[O-]
InChI:   InChI=1/C8H12N4O3/c1-10-6-9-7(8(10)12(13)14)11-2-4-15-5-3-11/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -1.51475  SlogP: 0.5241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752464  Sterimol/B1: 3.07393  Sterimol/B2: 3.56024  Sterimol/B3: 4.06424
  Sterimol/B4: 4.34538  Sterimol/L: 11.531 
 
 Surface and Volume Properties
  Accessible surface: 395.313  Positive charged surface: 294.628  Negative charged surface: 100.685  Volume: 186
  Hydrophobic surface: 284.249  Hydrophilic surface: 111.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.