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IBS-ZINC00248748

 MMsINC code: MMs01733701
Type: Neutral
Formula: C7H9N3
SMILES:   n1cnc2c(CCC2)c1N
InChI:   InChI=1/C7H9N3/c8-7-5-2-1-3-6(5)9-4-10-7/h4H,1-3H2,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.17 g/mol  logS: -0.89347  SlogP: 0.54744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754025  Sterimol/B1: 2.35086  Sterimol/B2: 2.6787  Sterimol/B3: 2.77461
  Sterimol/B4: 5.64642  Sterimol/L: 8.96529 
 
 Surface and Volume Properties
  Accessible surface: 306.768  Positive charged surface: 237.237  Negative charged surface: 69.5309  Volume: 134
  Hydrophobic surface: 175.298  Hydrophilic surface: 131.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.