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PUBCHEM-ZINC05385631

 MMsINC code: MMs03254661
Type: Neutral
Formula: C10H15N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1cnc(C(OC)=O)c1N
InChI:   InChI=1/C10H15N3O6/c1-18-10(17)5-8(11)13(3-12-5)9-7(16)6(15)4(2-14)19-9/h3-4,6-7,9,14-16H,2,11H2,1H3/t4-,6+,7+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.245 g/mol  logS: -0.01449  SlogP: -2.0411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077308  Sterimol/B1: 3.08479  Sterimol/B2: 3.46591  Sterimol/B3: 3.47311
  Sterimol/B4: 4.64432  Sterimol/L: 14.9245 
 
 Surface and Volume Properties
  Accessible surface: 474.495  Positive charged surface: 368.224  Negative charged surface: 106.271  Volume: 231.25
  Hydrophobic surface: 243.827  Hydrophilic surface: 230.668
 
 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


MMs03254662
PUBCHEM-ZINC05385631