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NCID-ZINC05063800

 MMsINC code: MMs02435359
Type: Neutral
Formula: C12H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncncc2c(C#N)c1NN
InChI:   InChI=1/C12H14N6O4/c13-1-5-6-2-15-4-16-10(6)18(11(5)17-14)12-9(21)8(20)7(3-19)22-12/h2,4,7-9,12,17,19-21H,3,14H2/t7-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.282 g/mol  logS: -1.6363  SlogP: -1.70442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165327  Sterimol/B1: 2.82068  Sterimol/B2: 3.87204  Sterimol/B3: 4.42928
  Sterimol/B4: 7.45645  Sterimol/L: 13.7332 
 
 Surface and Volume Properties
  Accessible surface: 507.144  Positive charged surface: 371.305  Negative charged surface: 130.033  Volume: 262.125
  Hydrophobic surface: 168.94  Hydrophilic surface: 338.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02435360
NCID-ZINC05063800