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PUBCHEM-ZINC05386524

 MMsINC code: MMs03255001
Type: Neutral
Formula: C11H15N5O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1c2c(nc1)ncnc2N
InChI:   InChI=1/C11H15N5O5/c12-9-5-10(14-2-13-9)15-3-16(5)11-8(20)7(19)6(18)4(1-17)21-11/h2-4,6-8,11,17-20H,1H2,(H2,12,13,14)/t4-,6+,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.271 g/mol  logS: -0.76014  SlogP: -2.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201515  Sterimol/B1: 2.60769  Sterimol/B2: 3.93594  Sterimol/B3: 4.4368
  Sterimol/B4: 5.92296  Sterimol/L: 12.2678 
 
 Surface and Volume Properties
  Accessible surface: 444.634  Positive charged surface: 338.784  Negative charged surface: 105.849  Volume: 245.375
  Hydrophobic surface: 151.275  Hydrophilic surface: 293.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03255002
PUBCHEM-ZINC05386524