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PUBCHEM-ZINC06379355

 MMsINC code: MMs03692625
Type: Neutral
Formula: C10H14N4O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\N1CCN(CC1)C
InChI:   InChI=1/C10H14N4O3/c1-12-4-6-13(7-5-12)11-8-9-2-3-10(17-9)14(15)16/h2-3,8H,4-7H2,1H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.247 g/mol  logS: -2.15842  SlogP: 0.7691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489646  Sterimol/B1: 2.53151  Sterimol/B2: 4.05065  Sterimol/B3: 4.27362
  Sterimol/B4: 4.65435  Sterimol/L: 15.4742 
 
 Surface and Volume Properties
  Accessible surface: 470.036  Positive charged surface: 319.192  Negative charged surface: 150.844  Volume: 217.375
  Hydrophobic surface: 326.275  Hydrophilic surface: 143.761
 
 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


MMs03692626
PUBCHEM-ZINC06379355