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CHEMBLOCK-ZINC04717976

 MMsINC code: MMs00572838
Type: Neutral
Formula: C13H17ClN4O2
SMILES:   Clc1ncccc1NC(=O)CN1CCC(CC1)C(=O)N
InChI:   InChI=1/C13H17ClN4O2/c14-12-10(2-1-5-16-12)17-11(19)8-18-6-3-9(4-7-18)13(15)20/h1-2,5,9H,3-4,6-8H2,(H2,15,20)(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.758 g/mol  logS: -1.85969  SlogP: 0.8708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600214  Sterimol/B1: 2.35126  Sterimol/B2: 2.49415  Sterimol/B3: 4.74778
  Sterimol/B4: 5.65685  Sterimol/L: 15.6231 
 
 Surface and Volume Properties
  Accessible surface: 519.033  Positive charged surface: 346.524  Negative charged surface: 172.51  Volume: 266.375
  Hydrophobic surface: 365.716  Hydrophilic surface: 153.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00572839
CHEMBLOCK-ZINC04717976