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NCID-ZINC01649543

 MMsINC code: MMs02289520
Type: Tautomer
Formula: C19H20N6
SMILES:   [nH]1c2ncnc(NCCN(C)C)c2nc1-c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H20N6/c1-25(2)10-9-20-18-16-19(22-12-21-18)24-17(23-16)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11-12H,9-10H2,1-2H3,(H2,20,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.411 g/mol  logS: -6.04109  SlogP: 3.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127685  Sterimol/B1: 2.32511  Sterimol/B2: 3.93688  Sterimol/B3: 4.94575
  Sterimol/B4: 7.02573  Sterimol/L: 18.381 
 
 Surface and Volume Properties
  Accessible surface: 621.503  Positive charged surface: 458.623  Negative charged surface: 150.964  Volume: 329.625
  Hydrophobic surface: 503.8  Hydrophilic surface: 117.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs02289518
NCID-ZINC01649543