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AURORAFEINCHEMIE-ZINC03888832

 MMsINC code: MMs00457722
Type: Neutral
Formula: C8H11N3O2
SMILES:   O=[N+]([O-])c1ccccc1NCCN
InChI:   InChI=1/C8H11N3O2/c9-5-6-10-7-3-1-2-4-8(7)11(12)13/h1-4,10H,5-6,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -1.66293  SlogP: 0.9654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248471  Sterimol/B1: 2.46812  Sterimol/B2: 2.50287  Sterimol/B3: 2.55194
  Sterimol/B4: 6.73763  Sterimol/L: 12.1376 
 
 Surface and Volume Properties
  Accessible surface: 381.124  Positive charged surface: 222.666  Negative charged surface: 158.458  Volume: 171.375
  Hydrophobic surface: 227.59  Hydrophilic surface: 153.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00457723
AURORAFEINCHEMIE-ZINC03888832