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ALFAAESAR-ZINC02555761

 MMsINC code: MMs00023587
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=[N+]([O-])c1nc(n(c1)CCCC)C
InChI:   InChI=1/C8H13N3O2/c1-3-4-5-10-6-8(11(12)13)9-7(10)2/h6H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -2.02109  SlogP: 2.16622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943164  Sterimol/B1: 2.17324  Sterimol/B2: 3.73307  Sterimol/B3: 3.9355
  Sterimol/B4: 5.06049  Sterimol/L: 13.2819 
 
 Surface and Volume Properties
  Accessible surface: 397.247  Positive charged surface: 231.526  Negative charged surface: 165.721  Volume: 176.5
  Hydrophobic surface: 243.358  Hydrophilic surface: 153.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.