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PUBCHEM-ZINC05115718

 MMsINC code: MMs03203521
Type: Neutral
Formula: C14H18N4O3
SMILES:   O(C)c1cc(cc(OC)c1CO)Cc1cnc(nc1N)N
InChI:   InChI=1/C14H18N4O3/c1-20-11-4-8(5-12(21-2)10(11)7-19)3-9-6-17-14(16)18-13(9)15/h4-6,19H,3,7H2,1-2H3,(H4,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.323 g/mol  logS: -2.31721  SlogP: 1.00767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135497  Sterimol/B1: 2.31846  Sterimol/B2: 3.80469  Sterimol/B3: 3.83472
  Sterimol/B4: 9.51189  Sterimol/L: 14.4446 
 
 Surface and Volume Properties
  Accessible surface: 530.559  Positive charged surface: 439.852  Negative charged surface: 90.7068  Volume: 268
  Hydrophobic surface: 301.714  Hydrophilic surface: 228.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.