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NCID-ZINC03873005

 MMsINC code: MMs02381558
Type: Neutral
Formula: C15H17N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3occc3)c2nc1
InChI:   InChI=1/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11+,12-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.331 g/mol  logS: -2.55773  SlogP: 0.0048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530276  Sterimol/B1: 2.77225  Sterimol/B2: 3.09455  Sterimol/B3: 4.0075
  Sterimol/B4: 7.35484  Sterimol/L: 16.645 
 
 Surface and Volume Properties
  Accessible surface: 578.894  Positive charged surface: 405.059  Negative charged surface: 173.835  Volume: 300.125
  Hydrophobic surface: 323.838  Hydrophilic surface: 255.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.