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CHEMDIV-ZINC03894808

 MMsINC code: MMs00917414
Type: Neutral
Formula: C17H18N6O2
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C17H18N6O2/c1-2-13-14(25-11-24-13)7-12(1)8-22-3-5-23(6-4-22)17-15-16(19-9-18-15)20-10-21-17/h1-2,7,9-10H,3-6,8,11H2,(H,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.371 g/mol  logS: -3.48034  SlogP: 1.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672744  Sterimol/B1: 2.98948  Sterimol/B2: 3.46339  Sterimol/B3: 4.35579
  Sterimol/B4: 6.8571  Sterimol/L: 16.0286 
 
 Surface and Volume Properties
  Accessible surface: 570.066  Positive charged surface: 462.108  Negative charged surface: 107.958  Volume: 305.75
  Hydrophobic surface: 391.105  Hydrophilic surface: 178.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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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Ions/Tautomers related molecules


MMs00917415
CHEMDIV-ZINC03894808