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CHEMDIV-ZINC00203640

 MMsINC code: MMs00838976
Type: Neutral
Formula: C13H20N6
SMILES:   N=1C(N(c2ccc(N(C)C)cc2)C(=NC=1N)N)(C)C
InChI:   InChI=1/C13H20N6/c1-13(2)17-11(14)16-12(15)19(13)10-7-5-9(6-8-10)18(3)4/h5-8H,1-4H3,(H4,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.345 g/mol  logS: -2.73888  SlogP: 0.9381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149321  Sterimol/B1: 2.22091  Sterimol/B2: 3.17365  Sterimol/B3: 4.5625
  Sterimol/B4: 6.4986  Sterimol/L: 14.2082 
 
 Surface and Volume Properties
  Accessible surface: 497.108  Positive charged surface: 386.96  Negative charged surface: 110.148  Volume: 264
  Hydrophobic surface: 304.419  Hydrophilic surface: 192.689
 
 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.