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ACROSORGANICS-ZINC01703145

 MMsINC code: MMs00011442
Type: Neutral
Formula: C5H8N2
SMILES:   n1ccn(C)c1C
InChI:   InChI=1/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.11687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.133 g/mol  logS: 0.1246  SlogP: 1.08772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801212  Sterimol/B1: 2.10027  Sterimol/B2: 2.51206  Sterimol/B3: 2.65789
  Sterimol/B4: 4.81842  Sterimol/L: 7.96877 
 
 Surface and Volume Properties
  Accessible surface: 277.093  Positive charged surface: 213.454  Negative charged surface: 63.6392  Volume: 106.125
  Hydrophobic surface: 237.076  Hydrophilic surface: 40.017
 
 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


MMs00011443
ACROSORGANICS-ZINC01703145