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NCID-ZINC01720799

 MMsINC code: MMs02345717
Type: Neutral
Formula: C11H14N6O5
SMILES:   O1C(C2OC(OC2C1n1nnc2c1ncnc2N)OC)CO
InChI:   InChI=1/C11H14N6O5/c1-19-11-21-6-4(2-18)20-10(7(6)22-11)17-9-5(15-16-17)8(12)13-3-14-9/h3-4,6-7,10-11,18H,2H2,1H3,(H2,12,13,14)/t4-,6-,7-,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.27 g/mol  logS: -0.73309  SlogP: -1.4973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958546  Sterimol/B1: 2.44972  Sterimol/B2: 2.65621  Sterimol/B3: 4.33577
  Sterimol/B4: 9.23935  Sterimol/L: 13.5718 
 
 Surface and Volume Properties
  Accessible surface: 514.412  Positive charged surface: 381.935  Negative charged surface: 132.476  Volume: 254.125
  Hydrophobic surface: 219.419  Hydrophilic surface: 294.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.