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IBS-ZINC05033346

 MMsINC code: MMs01916577
Type: Tautomer
Formula: C15H19N5
SMILES:   [nH]1c2c(ncnc2NCCN(C)C)c2cc(ccc12)C
InChI:   InChI=1/C15H19N5/c1-10-4-5-12-11(8-10)13-14(19-12)15(18-9-17-13)16-6-7-20(2)3/h4-5,8-9,19H,6-7H2,1-3H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.352 g/mol  logS: -2.87265  SlogP: 2.39302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178883  Sterimol/B1: 2.99885  Sterimol/B2: 3.17307  Sterimol/B3: 4.54143
  Sterimol/B4: 5.39526  Sterimol/L: 17.7207 
 
 Surface and Volume Properties
  Accessible surface: 539.837  Positive charged surface: 411.251  Negative charged surface: 122.958  Volume: 273.125
  Hydrophobic surface: 431.995  Hydrophilic surface: 107.842
 
 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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Parent related molecule:


MMs01916576
IBS-ZINC05033346