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PUBCHEM-ZINC03834082

 MMsINC code: MMs03077536
Type: Neutral
Formula: C13H16N4O3
SMILES:   OC1C(O)C(n2c3c(nc2)c(ncc3)N)C=C1CCO
InChI:   InChI=1/C13H16N4O3/c14-13-10-8(1-3-15-13)17(6-16-10)9-5-7(2-4-18)11(19)12(9)20/h1,3,5-6,9,11-12,18-20H,2,4H2,(H2,14,15)/t9-,11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.296 g/mol  logS: -0.41114  SlogP: -0.3057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125352  Sterimol/B1: 2.72518  Sterimol/B2: 3.74823  Sterimol/B3: 4.58921
  Sterimol/B4: 5.02474  Sterimol/L: 15.353 
 
 Surface and Volume Properties
  Accessible surface: 491.092  Positive charged surface: 368.307  Negative charged surface: 122.785  Volume: 251.125
  Hydrophobic surface: 242.446  Hydrophilic surface: 248.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.