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PUBCHEM-ZINC06483030

 MMsINC code: MMs03759415
Type: Neutral
Formula: C14H19N5O3
SMILES:   O(CCOC)c1nc(nc2n(cnc12)C1CC(C=C1)CO)N
InChI:   InChI=1/C14H19N5O3/c1-21-4-5-22-13-11-12(17-14(15)18-13)19(8-16-11)10-3-2-9(6-10)7-20/h2-3,8-10,20H,4-7H2,1H3,(H2,15,17,18)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.338 g/mol  logS: -2.60322  SlogP: 0.6387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414152  Sterimol/B1: 2.1502  Sterimol/B2: 3.48188  Sterimol/B3: 3.82667
  Sterimol/B4: 8.50876  Sterimol/L: 17.8185 
 
 Surface and Volume Properties
  Accessible surface: 580.131  Positive charged surface: 476.432  Negative charged surface: 103.699  Volume: 285.625
  Hydrophobic surface: 355.001  Hydrophilic surface: 225.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.