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NCID-ZINC02022012

 MMsINC code: MMs02377511
Type: Neutral
Formula: C11H11ClN4
SMILES:   Clc1ncnc(Nc2ccc(cc2)C)c1N
InChI:   InChI=1/C11H11ClN4/c1-7-2-4-8(5-3-7)16-11-9(13)10(12)14-6-15-11/h2-6H,13H2,1H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.69 g/mol  logS: -3.45967  SlogP: 2.76422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271567  Sterimol/B1: 2.62509  Sterimol/B2: 2.68815  Sterimol/B3: 4.27249
  Sterimol/B4: 4.38778  Sterimol/L: 14.4705 
 
 Surface and Volume Properties
  Accessible surface: 443.013  Positive charged surface: 252.809  Negative charged surface: 190.204  Volume: 214.375
  Hydrophobic surface: 317.207  Hydrophilic surface: 125.806
 
 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.