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PUBCHEM-ZINC02023500

 MMsINC code: MMs02857306
Type: Neutral
Formula: C5H7ClN4O
SMILES:   ClC=1N=C(N)N(C)C(=O)C=1N
InChI:   InChI=1/C5H7ClN4O/c1-10-4(11)2(7)3(6)9-5(10)8/h7H2,1H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.591 g/mol  logS: -1.38477  SlogP: -0.7514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191321  Sterimol/B1: 2.09836  Sterimol/B2: 2.51295  Sterimol/B3: 2.60838
  Sterimol/B4: 5.72802  Sterimol/L: 9.23067 
 
 Surface and Volume Properties
  Accessible surface: 327.34  Positive charged surface: 202.167  Negative charged surface: 125.174  Volume: 138.25
  Hydrophobic surface: 147.158  Hydrophilic surface: 180.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.