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IFLAB-ZINC04941892

 MMsINC code: MMs02069048
Type: Neutral
Formula: C15H18N6O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncnc2n(nnc12)C
InChI:   InChI=1/C15H18N6O2/c1-21-15-13(19-20-21)14(17-9-18-15)16-7-6-10-4-5-11(22-2)12(8-10)23-3/h4-5,8-9H,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)=88.7779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.349 g/mol  logS: -2.75588  SlogP: 1.78927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599306  Sterimol/B1: 3.87376  Sterimol/B2: 3.87738  Sterimol/B3: 4.45406
  Sterimol/B4: 5.57574  Sterimol/L: 18.7853 
 
 Surface and Volume Properties
  Accessible surface: 585.442  Positive charged surface: 459.508  Negative charged surface: 125.934  Volume: 296.125
  Hydrophobic surface: 429.473  Hydrophilic surface: 155.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.