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PUBCHEM-ZINC05424634

 MMsINC code: MMs03266096
Type: Neutral
Formula: C13H16N4O2
SMILES:   O(C)c1cc(cc(OC)c1)Cc1cnc(nc1N)N
InChI:   InChI=1/C13H16N4O2/c1-18-10-4-8(5-11(6-10)19-2)3-9-7-16-13(15)17-12(9)14/h4-7H,3H2,1-2H3,(H4,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -2.54619  SlogP: 1.24897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137908  Sterimol/B1: 2.4854  Sterimol/B2: 3.30357  Sterimol/B3: 4.61978
  Sterimol/B4: 7.09357  Sterimol/L: 13.314 
 
 Surface and Volume Properties
  Accessible surface: 491.767  Positive charged surface: 390.74  Negative charged surface: 101.027  Volume: 246.75
  Hydrophobic surface: 306.838  Hydrophilic surface: 184.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.