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NIH-ZINC00245420

 MMsINC code: MMs02520738
Type: Neutral
Formula: C16H19ClN4O
SMILES:   Clc1cc(NC(=O)NCC(N(C)C)c2cccnc2)ccc1
InChI:   InChI=1/C16H19ClN4O/c1-21(2)15(12-5-4-8-18-10-12)11-19-16(22)20-14-7-3-6-13(17)9-14/h3-10,15H,11H2,1-2H3,(H2,19,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.808 g/mol  logS: -2.57013  SlogP: 3.2549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871534  Sterimol/B1: 2.61871  Sterimol/B2: 3.14658  Sterimol/B3: 4.99167
  Sterimol/B4: 5.42482  Sterimol/L: 17.6311 
 
 Surface and Volume Properties
  Accessible surface: 565.305  Positive charged surface: 361.755  Negative charged surface: 203.55  Volume: 300.125
  Hydrophobic surface: 488.123  Hydrophilic surface: 77.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02520739
NIH-ZINC00245420