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PUBCHEM-ZINC02047758

 MMsINC code: MMs02865556
Type: Neutral
Formula: C17H20N6O2
SMILES:   O(C)c1cc(cc(OC)c1)CN(C)c1cc2c(nc(nc2N)N)nc1
InChI:   InChI=1/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.387 g/mol  logS: -4.26417  SlogP: 2.1092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963321  Sterimol/B1: 2.27952  Sterimol/B2: 3.88272  Sterimol/B3: 4.04333
  Sterimol/B4: 8.97527  Sterimol/L: 16.5677 
 
 Surface and Volume Properties
  Accessible surface: 586.618  Positive charged surface: 454.281  Negative charged surface: 127.027  Volume: 319.375
  Hydrophobic surface: 347.044  Hydrophilic surface: 239.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.