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CHEMDIV-ZINC06753081

 MMsINC code: MMs01016244
Type: Tautomer
Formula: C16H17N5
SMILES:   [nH]1c2ncnc(N3CC(CCC3)c3ccccc3)c2nc1
InChI:   InChI=1/C16H17N5/c1-2-5-12(6-3-1)13-7-4-8-21(9-13)16-14-15(18-10-17-14)19-11-20-16/h1-3,5-6,10-11,13H,4,7-9H2,(H,17,18,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.347 g/mol  logS: -3.96692  SlogP: 2.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792041  Sterimol/B1: 3.51197  Sterimol/B2: 3.83281  Sterimol/B3: 4.21395
  Sterimol/B4: 5.89935  Sterimol/L: 15.4398 
 
 Surface and Volume Properties
  Accessible surface: 509.58  Positive charged surface: 380.494  Negative charged surface: 129.086  Volume: 270.5
  Hydrophobic surface: 399.601  Hydrophilic surface: 109.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01016243
CHEMDIV-ZINC06753081