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CHEMBLOCK-ZINC04188103

 MMsINC code: MMs00546017
Type: Neutral
Formula: C11H15N5O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O5/c12-9-5-10(14-2-13-9)16(3-15-5)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)=106.621 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: 0.147518  Sterimol/B1: 3.27589  Sterimol/B2: 4.00036  Sterimol/B3: 4.12937
  Sterimol/B4: 6.09495  Sterimol/L: 12.5731 
 
 Surface and Volume Properties
  Accessible surface: 463.667  Positive charged surface: 366.133  Negative charged surface: 97.534  Volume: 247.625
  Hydrophobic surface: 157.344  Hydrophilic surface: 306.323
 
 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


MMs00546018
CHEMBLOCK-ZINC04188103