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CHEMBLOCK-ZINC06658087

 MMsINC code: MMs00581542
Type: Neutral
Formula: C5H9N3
SMILES:   n1ccn(C)c1CN
InChI:   InChI=1/C5H9N3/c1-8-3-2-7-5(8)4-6/h2-3H,4,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.66839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.148 g/mol  logS: 0.62015  SlogP: 0.5044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125082  Sterimol/B1: 1.969  Sterimol/B2: 2.70335  Sterimol/B3: 2.73345
  Sterimol/B4: 5.77098  Sterimol/L: 9.06318 
 
 Surface and Volume Properties
  Accessible surface: 296.5  Positive charged surface: 248.948  Negative charged surface: 47.5518  Volume: 116.625
  Hydrophobic surface: 187.146  Hydrophilic surface: 109.354
 
 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


MMs00581544
CHEMBLOCK-ZINC06658087


MMs00581543
CHEMBLOCK-ZINC06658087