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PUBCHEM-ZINC05566529

 MMsINC code: MMs03308698
Type: Neutral
Formula: C10H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1N1C2N=CNC(N)C2N=C1
InChI:   InChI=1/C10H17N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-10,16-18H,1,11H2,(H,12,13)/t4-,5+,6+,7+,8+,9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.277 g/mol  logS: 0.87312  SlogP: -3.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133992  Sterimol/B1: 2.72234  Sterimol/B2: 2.81211  Sterimol/B3: 4.03533
  Sterimol/B4: 6.66704  Sterimol/L: 12.3974 
 
 Surface and Volume Properties
  Accessible surface: 459.204  Positive charged surface: 387.898  Negative charged surface: 71.3061  Volume: 233.375
  Hydrophobic surface: 188.35  Hydrophilic surface: 270.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.