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ACROSORGANICS-ZINC00039463

 MMsINC code: MMs00002951
Type: Neutral
Formula: C5H6ClN3
SMILES:   Clc1nc(nc(c1)C)N
InChI:   InChI=1/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.577 g/mol  logS: -1.9693  SlogP: 1.02062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270287  Sterimol/B1: 2.09801  Sterimol/B2: 2.43958  Sterimol/B3: 2.51204
  Sterimol/B4: 6.52645  Sterimol/L: 9.1897 
 
 Surface and Volume Properties
  Accessible surface: 312.101  Positive charged surface: 165.716  Negative charged surface: 146.386  Volume: 126.125
  Hydrophobic surface: 195.925  Hydrophilic surface: 116.176
 
 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.