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NCID-ZINC05086146

 MMsINC code: MMs02439246
Type: Neutral
Formula: C10H12N6O4
SMILES:   O1C(C(=O)N)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5-,6+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.244 g/mol  logS: -1.44378  SlogP: -2.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784183  Sterimol/B1: 2.46279  Sterimol/B2: 3.231  Sterimol/B3: 3.5344
  Sterimol/B4: 5.53577  Sterimol/L: 13.6526 
 
 Surface and Volume Properties
  Accessible surface: 448.905  Positive charged surface: 327.747  Negative charged surface: 121.158  Volume: 224.125
  Hydrophobic surface: 109.294  Hydrophilic surface: 339.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.