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PUBCHEM-ZINC00412148

 MMsINC code: MMs02678522
Type: Neutral
Formula: C16H17ClN4
SMILES:   ClC=1C=Cc2n(C=1)c(NC(C)(C)C)c(n2)-c1cccnc1
InChI:   InChI=1/C16H17ClN4/c1-16(2,3)20-15-14(11-5-4-8-18-9-11)19-13-7-6-12(17)10-21(13)15/h4-10,20H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=292.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.793 g/mol  logS: -3.67294  SlogP: 4.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871518  Sterimol/B1: 2.39512  Sterimol/B2: 4.17959  Sterimol/B3: 4.7199
  Sterimol/B4: 6.89696  Sterimol/L: 14.6109 
 
 Surface and Volume Properties
  Accessible surface: 501.532  Positive charged surface: 289.109  Negative charged surface: 212.422  Volume: 280.25
  Hydrophobic surface: 421.76  Hydrophilic surface: 79.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.