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NCID-ZINC04429360

 MMsINC code: MMs02387410
Type: Neutral
Formula: C10H11N7O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=Cn3nnnc3-c2nc1
InChI:   InChI=1/C10H11N7O4/c18-1-4-6(19)7(20)10(21-4)16-2-11-5-8(16)12-3-17-9(5)13-14-15-17/h2-4,6-7,10,18-20H,1H2/t4-,6+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.243 g/mol  logS: -0.81473  SlogP: -2.2349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863372  Sterimol/B1: 2.12418  Sterimol/B2: 3.09856  Sterimol/B3: 3.76934
  Sterimol/B4: 5.37837  Sterimol/L: 14.5759 
 
 Surface and Volume Properties
  Accessible surface: 467.514  Positive charged surface: 302.219  Negative charged surface: 131.405  Volume: 231.125
  Hydrophobic surface: 216.254  Hydrophilic surface: 251.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02387411
NCID-ZINC04429360