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NCID-ZINC04522544

 MMsINC code: MMs02389245
Type: Neutral
Formula: C11H15N5O5
SMILES:   O1C(C(O)CO)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O5/c12-9-5-10(14-2-13-9)16(3-15-5)11-7(20)6(19)8(21-11)4(18)1-17/h2-4,6-8,11,17-20H,1H2,(H2,12,13,14)/t4-,6+,7-,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.868 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: 0.0731712  Sterimol/B1: 2.49222  Sterimol/B2: 3.77712  Sterimol/B3: 4.35648
  Sterimol/B4: 5.59554  Sterimol/L: 14.0863 
 
 Surface and Volume Properties
  Accessible surface: 480.375  Positive charged surface: 369.854  Negative charged surface: 110.521  Volume: 245.625
  Hydrophobic surface: 156.949  Hydrophilic surface: 323.426
 
 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: no related molecules available.