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NCID-ZINC01757519

 MMsINC code: MMs02365459
Type: Neutral
Formula: C5H7N3
SMILES:   n1cc(ncc1C)N
InChI:   InChI=1/C5H7N3/c1-4-2-8-5(6)3-7-4/h2-3H,1H3,(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.132 g/mol  logS: 0.78587  SlogP: 0.36722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021186  Sterimol/B1: 2.09862  Sterimol/B2: 2.51217  Sterimol/B3: 3.26805
  Sterimol/B4: 3.73391  Sterimol/L: 9.46885 
 
 Surface and Volume Properties
  Accessible surface: 281.525  Positive charged surface: 219.443  Negative charged surface: 62.0823  Volume: 109.125
  Hydrophobic surface: 176.921  Hydrophilic surface: 104.604
 
 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.