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APOLLO-ZINC04262677

 MMsINC code: MMs00057158
Type: Neutral
Formula: C5H9N3
SMILES:   n1cc(n(c1)C)CN
InChI:   InChI=1/C5H9N3/c1-8-4-7-3-5(8)2-6/h3-4H,2,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.76441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.148 g/mol  logS: 0.29905  SlogP: 0.5044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142456  Sterimol/B1: 1.969  Sterimol/B2: 2.5214  Sterimol/B3: 2.9546
  Sterimol/B4: 5.81958  Sterimol/L: 8.93058 
 
 Surface and Volume Properties
  Accessible surface: 290.283  Positive charged surface: 252.386  Negative charged surface: 37.8969  Volume: 119.375
  Hydrophobic surface: 197.02  Hydrophilic surface: 93.263
 
 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


MMs00057160
APOLLO-ZINC04262677


MMs00057159
APOLLO-ZINC04262677