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CHEMBLOCK-ZINC03156284

 MMsINC code: MMs00537265
Type: Neutral
Formula: C14H17N3O2
SMILES:   O=C(C(=O)NCCN(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H17N3O2/c1-17(2)8-7-15-14(19)13(18)11-9-16-12-6-4-3-5-10(11)12/h3-6,9,16H,7-8H2,1-2H3,(H,15,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.05015  SlogP: 1.0284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167759  Sterimol/B1: 2.38799  Sterimol/B2: 3.37155  Sterimol/B3: 3.71706
  Sterimol/B4: 5.03423  Sterimol/L: 17.6014 
 
 Surface and Volume Properties
  Accessible surface: 506.991  Positive charged surface: 352.21  Negative charged surface: 148.835  Volume: 255.75
  Hydrophobic surface: 383.068  Hydrophilic surface: 123.923
 
 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


MMs00537266
CHEMBLOCK-ZINC03156284