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PUBCHEM-ZINC02545441

 MMsINC code: MMs02898609
Type: Neutral
Formula: C13H16N4
SMILES:   [nH]1nc2NCCc2c1-c1ccc(N(C)C)cc1
InChI:   InChI=1/C13H16N4/c1-17(2)10-5-3-9(4-6-10)12-11-7-8-14-13(11)16-15-12/h3-6H,7-8H2,1-2H3,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=71.5996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.299 g/mol  logS: -2.4351  SlogP: 2.11067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437328  Sterimol/B1: 2.56564  Sterimol/B2: 3.47249  Sterimol/B3: 3.51522
  Sterimol/B4: 4.53075  Sterimol/L: 14.4717 
 
 Surface and Volume Properties
  Accessible surface: 458.315  Positive charged surface: 364.184  Negative charged surface: 94.1309  Volume: 231.375
  Hydrophobic surface: 335.615  Hydrophilic surface: 122.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.