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CHEMDIV-ZINC06769670

 MMsINC code: MMs01018608
Type: Neutral
Formula: C8H11N3
SMILES:   n1cccnc1N1CCCC1
InChI:   InChI=1/C8H11N3/c1-2-7-11(6-1)8-9-4-3-5-10-8/h3-5H,1-2,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.197 g/mol  logS: -1.36927  SlogP: 1.0768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773211  Sterimol/B1: 2.61547  Sterimol/B2: 3.31478  Sterimol/B3: 3.54967
  Sterimol/B4: 3.81063  Sterimol/L: 10.6933 
 
 Surface and Volume Properties
  Accessible surface: 343.412  Positive charged surface: 285.994  Negative charged surface: 57.4182  Volume: 153.375
  Hydrophobic surface: 302.255  Hydrophilic surface: 41.157
 
 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: no related molecules available.