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NCID-ZINC01599198

 MMsINC code: MMs02252566
Type: Neutral
Formula: C5H5ClN4O
SMILES:   Clc1ncnc(N)c1NC=O
InChI:   InChI=1/C5H5ClN4O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.575 g/mol  logS: -1.4638  SlogP: 0.2805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109663  Sterimol/B1: 2.90585  Sterimol/B2: 3.22994  Sterimol/B3: 4.49249
  Sterimol/B4: 4.83154  Sterimol/L: 9.98185 
 
 Surface and Volume Properties
  Accessible surface: 319.96  Positive charged surface: 188.529  Negative charged surface: 131.431  Volume: 136.375
  Hydrophobic surface: 111.536  Hydrophilic surface: 208.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.