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PUBCHEM-ZINC05888718

 MMsINC code: MMs03430528
Type: Neutral
Formula: C17H23N5O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CN1Cc2c(nc(nc2N)N)CC1
InChI:   InChI=1/C17H23N5O3/c1-23-13-6-10(7-14(24-2)15(13)25-3)8-22-5-4-12-11(9-22)16(18)21-17(19)20-12/h6-7H,4-5,8-9H2,1-3H3,(H4,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.403 g/mol  logS: -2.76978  SlogP: 1.75787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134842  Sterimol/B1: 2.06193  Sterimol/B2: 2.43889  Sterimol/B3: 5.51354
  Sterimol/B4: 9.16168  Sterimol/L: 16.2507 
 
 Surface and Volume Properties
  Accessible surface: 599.782  Positive charged surface: 507.254  Negative charged surface: 92.5286  Volume: 326.375
  Hydrophobic surface: 408.232  Hydrophilic surface: 191.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03430529
PUBCHEM-ZINC05888718