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CHEMBLOCK-ZINC04180814

 MMsINC code: MMs00545347
Type: Neutral
Formula: C8H11N3O3
SMILES:   OCCNc1cc(N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C8H11N3O3/c9-7-5-6(10-3-4-12)1-2-8(7)11(13)14/h1-2,5,10,12H,3-4,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -1.48991  SlogP: 0.5812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025954  Sterimol/B1: 2.50246  Sterimol/B2: 2.81903  Sterimol/B3: 2.83887
  Sterimol/B4: 5.25766  Sterimol/L: 12.9377 
 
 Surface and Volume Properties
  Accessible surface: 390.598  Positive charged surface: 242.877  Negative charged surface: 147.72  Volume: 175.75
  Hydrophobic surface: 193.021  Hydrophilic surface: 197.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.