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PUBCHEM-ZINC04880093

 MMsINC code: MMs03181511
Type: Neutral
Formula: C9H12N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nnnc(N)c2nc1
InChI:   InChI=1/C9H12N6O4/c10-7-4-8(13-14-12-7)15(2-11-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,12,13)/t3-,5+,6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.233 g/mol  logS: -0.31476  SlogP: -2.4895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740838  Sterimol/B1: 2.50566  Sterimol/B2: 3.13804  Sterimol/B3: 3.48391
  Sterimol/B4: 6.00486  Sterimol/L: 13.8057 
 
 Surface and Volume Properties
  Accessible surface: 445.201  Positive charged surface: 301.912  Negative charged surface: 113.752  Volume: 217.25
  Hydrophobic surface: 168.696  Hydrophilic surface: 276.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03181512
PUBCHEM-ZINC04880093