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PUBCHEM-ZINC02008797

 MMsINC code: MMs02847927
Type: Neutral
Formula: C10H12N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C(OC(=O)c2nc1)N
InChI:   InChI=1/C10H12N4O6/c11-10-13-7-4(9(18)20-10)12-2-14(7)8-6(17)5(16)3(1-15)19-8/h2-3,5-6,8,15-17H,1H2,(H2,11,13)/t3-,5+,6+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.228 g/mol  logS: -1.22147  SlogP: -2.2933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104539  Sterimol/B1: 2.33165  Sterimol/B2: 3.80958  Sterimol/B3: 3.8191
  Sterimol/B4: 5.88707  Sterimol/L: 13.5232 
 
 Surface and Volume Properties
  Accessible surface: 466.511  Positive charged surface: 334.973  Negative charged surface: 131.537  Volume: 227.25
  Hydrophobic surface: 155.908  Hydrophilic surface: 310.603
 
 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


MMs02847928
PUBCHEM-ZINC02008797