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NCID-ZINC00333686

 MMsINC code: MMs02214128
Type: Neutral
Formula: C5H7N3
SMILES:   n1c(nccc1N)C
InChI:   InChI=1/C5H7N3/c1-4-7-3-2-5(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)=-1.05685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.132 g/mol  logS: -0.31217  SlogP: 0.36722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258684  Sterimol/B1: 2.09864  Sterimol/B2: 2.51212  Sterimol/B3: 3.14112
  Sterimol/B4: 4.83601  Sterimol/L: 9.0604 
 
 Surface and Volume Properties
  Accessible surface: 283.693  Positive charged surface: 206.852  Negative charged surface: 76.8416  Volume: 111.125
  Hydrophobic surface: 172.716  Hydrophilic surface: 110.977
 
 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.