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CHEMDIV-ZINC00213929

 MMsINC code: MMs00841309
Type: Tautomer
Formula: C15H17N5
SMILES:   [nH]1c2ncnc(N(CC)c3ccc(cc3)CC)c2nc1
InChI:   InChI=1/C15H17N5/c1-3-11-5-7-12(8-6-11)20(4-2)15-13-14(17-9-16-13)18-10-19-15/h5-10H,3-4H2,1-2H3,(H,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.336 g/mol  logS: -4.85082  SlogP: 3.07327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704453  Sterimol/B1: 2.62624  Sterimol/B2: 4.16722  Sterimol/B3: 4.60858
  Sterimol/B4: 5.69601  Sterimol/L: 15.4455 
 
 Surface and Volume Properties
  Accessible surface: 505.466  Positive charged surface: 383.711  Negative charged surface: 121.756  Volume: 266.5
  Hydrophobic surface: 363.917  Hydrophilic surface: 141.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00841308
CHEMDIV-ZINC00213929