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ACROSORGANICS-ZINC00388629

 MMsINC code: MMs00007088
Type: Neutral
Formula: C6H8N2
SMILES:   n1cnc(cc1C)C
InChI:   InChI=1/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.144 g/mol  logS: -0.91452  SlogP: 1.09344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473688  Sterimol/B1: 2.51209  Sterimol/B2: 2.51379  Sterimol/B3: 2.55061
  Sterimol/B4: 5.25415  Sterimol/L: 9.48725 
 
 Surface and Volume Properties
  Accessible surface: 292.65  Positive charged surface: 204.227  Negative charged surface: 88.4225  Volume: 117.25
  Hydrophobic surface: 234.413  Hydrophilic surface: 58.237
 
 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.