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IBS-ZINC04763707

 MMsINC code: MMs01892003
Type: Tautomer
Formula: C13H17N3
SMILES:   n1c2c(cccc2)c(N)c(CC)c1N(C)C
InChI:   InChI=1/C13H17N3/c1-4-9-12(14)10-7-5-6-8-11(10)15-13(9)16(2)3/h5-8H,4H2,1-3H3,(H2,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.3 g/mol  logS: -2.60866  SlogP: 2.44537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125918  Sterimol/B1: 2.27247  Sterimol/B2: 2.55126  Sterimol/B3: 4.55634
  Sterimol/B4: 6.76189  Sterimol/L: 11.5642 
 
 Surface and Volume Properties
  Accessible surface: 437.053  Positive charged surface: 319.007  Negative charged surface: 112.172  Volume: 227.625
  Hydrophobic surface: 366.435  Hydrophilic surface: 70.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01892002
IBS-ZINC04763707