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PUBCHEM-ZINC03832332

 MMsINC code: MMs03077398
Type: Neutral
Formula: C13H17N5O3
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1C(O)CC
InChI:   InChI=1/C13H17N5O3/c1-2-8(19)6-3-7(11(21)10(6)20)18-5-17-9-12(14)15-4-16-13(9)18/h3-5,7-8,10-11,19-21H,2H2,1H3,(H2,14,15,16)/t7-,8-,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.311 g/mol  logS: -1.9837  SlogP: -0.5222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114031  Sterimol/B1: 2.37488  Sterimol/B2: 3.32749  Sterimol/B3: 3.75632
  Sterimol/B4: 7.17857  Sterimol/L: 14.4063 
 
 Surface and Volume Properties
  Accessible surface: 499.649  Positive charged surface: 362.206  Negative charged surface: 137.443  Volume: 260.875
  Hydrophobic surface: 188.949  Hydrophilic surface: 310.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.