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PUBCHEM-ZINC05889048

 MMsINC code: MMs03430706
Type: Neutral
Formula: C17H19N5O2
SMILES:   O(C)c1cc(OC)ccc1CNc1cc2c(nc(nc2N)N)cc1
InChI:   InChI=1/C17H19N5O2/c1-23-12-5-3-10(15(8-12)24-2)9-20-11-4-6-14-13(7-11)16(18)22-17(19)21-14/h3-8,20H,9H2,1-2H3,(H4,18,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -4.1543  SlogP: 2.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933387  Sterimol/B1: 2.67923  Sterimol/B2: 3.79535  Sterimol/B3: 5.33707
  Sterimol/B4: 6.84087  Sterimol/L: 18.9737 
 
 Surface and Volume Properties
  Accessible surface: 600.166  Positive charged surface: 447.418  Negative charged surface: 147.297  Volume: 307.875
  Hydrophobic surface: 384.808  Hydrophilic surface: 215.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.