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NCID-ZINC04774653

 MMsINC code: MMs02403882
Type: Neutral
Formula: C13H15N7O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2c2c1ncnc2N
InChI:   InChI=1/C13H15N7O4/c14-9-5-6-10(15)17-3-19-12(6)20(11(5)18-2-16-9)13-8(23)7(22)4(1-21)24-13/h2-4,7-8,13,21-23H,1H2,(H2,14,16,18)(H2,15,17,19)/t4-,7+,8-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.308 g/mol  logS: -2.85162  SlogP: -1.7541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712435  Sterimol/B1: 2.53619  Sterimol/B2: 3.00477  Sterimol/B3: 3.77972
  Sterimol/B4: 8.31102  Sterimol/L: 12.9506 
 
 Surface and Volume Properties
  Accessible surface: 491.834  Positive charged surface: 391.381  Negative charged surface: 89.5359  Volume: 274
  Hydrophobic surface: 152.174  Hydrophilic surface: 339.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.