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SPECS-ZINC00335689

 MMsINC code: MMs03932658
Type: Neutral
Formula: C5H3ClN4
SMILES:   Clc1nnc2[nH]cnc2c1
InChI:   InChI=1/C5H3ClN4/c6-4-1-3-5(10-9-4)8-2-7-3/h1-2H,(H,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.56 g/mol  logS: -2.34931  SlogP: 1.0063  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.34937e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09855  Sterimol/B3: 2.49683
  Sterimol/B4: 4.43901  Sterimol/L: 10.6683 
 
 Surface and Volume Properties
  Accessible surface: 294.555  Positive charged surface: 143.927  Negative charged surface: 150.628  Volume: 120.5
  Hydrophobic surface: 185.118  Hydrophilic surface: 109.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.