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ACROSORGANICS-ZINC02015905

 MMsINC code: MMs00012347
Type: Neutral
Formula: C5H8N2
SMILES:   [nH]1ccnc1CC
InChI:   InChI=1/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.89652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.133 g/mol  logS: -0.18316  SlogP: 0.97207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937828  Sterimol/B1: 2.53403  Sterimol/B2: 2.8712  Sterimol/B3: 3.40456
  Sterimol/B4: 3.67849  Sterimol/L: 9.45236 
 
 Surface and Volume Properties
  Accessible surface: 278.396  Positive charged surface: 213.662  Negative charged surface: 64.734  Volume: 105.125
  Hydrophobic surface: 189.02  Hydrophilic surface: 89.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00012348
ACROSORGANICS-ZINC02015905