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PUBCHEM-ZINC06188177

 MMsINC code: MMs03589397
Type: Neutral
Formula: C17H19N5O3
SMILES:   o1cc(nc1C(N)Cc1ccc(O)cc1)C(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C17H19N5O3/c18-14(7-11-1-3-13(23)4-2-11)17-22-15(9-25-17)16(24)20-6-5-12-8-19-10-21-12/h1-4,8-10,14,23H,5-7,18H2,(H,19,21)(H,20,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.371 g/mol  logS: -2.04913  SlogP: 1.41374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253745  Sterimol/B1: 2.74641  Sterimol/B2: 3.85888  Sterimol/B3: 5.2456
  Sterimol/B4: 5.32112  Sterimol/L: 20.1641 
 
 Surface and Volume Properties
  Accessible surface: 626.259  Positive charged surface: 426.715  Negative charged surface: 199.543  Volume: 317.75
  Hydrophobic surface: 410.223  Hydrophilic surface: 216.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03589398
PUBCHEM-ZINC06188177