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NCID-ZINC01750762

 MMsINC code: MMs02362045
Type: Neutral
Formula: C4H4ClN3O
SMILES:   ClC=1NC(=O)N=C(N)C=1
InChI:   InChI=1/C4H4ClN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)

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Potential Energy
Epot(MMFF94)=-24.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.549 g/mol  logS: -1.73385  SlogP: 0.2559  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.67895e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09724  Sterimol/B3: 3.48857
  Sterimol/B4: 5.19642  Sterimol/L: 8.34551 
 
 Surface and Volume Properties
  Accessible surface: 283.812  Positive charged surface: 131.912  Negative charged surface: 151.9  Volume: 112.25
  Hydrophobic surface: 101.421  Hydrophilic surface: 182.391
 
 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.