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ACROSORGANICS-ZINC00404289

 MMsINC code: MMs00007673
Type: Neutral
Formula: C5H7N3
SMILES:   n1c(ccnc1N)C
InChI:   InChI=1/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.132 g/mol  logS: -0.92375  SlogP: 0.36722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270465  Sterimol/B1: 2.09827  Sterimol/B2: 2.43784  Sterimol/B3: 2.51206
  Sterimol/B4: 5.35205  Sterimol/L: 9.19207 
 
 Surface and Volume Properties
  Accessible surface: 284.862  Positive charged surface: 208.348  Negative charged surface: 76.514  Volume: 109.125
  Hydrophobic surface: 176.814  Hydrophilic surface: 108.048
 
 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: no related molecules available.