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PUBCHEM-ZINC05478920

 MMsINC code: MMs03280927
Type: Ionized
Formula: C10H11N4O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=C(OC(=O)c2nc1)N
InChI:   InChI=1/C10H11N4O6/c11-10-13-7-4(9(18)20-10)12-2-14(7)8-6(17)5(16)3(1-15)19-8/h2-3,5-6,8,15-16H,1H2,(H2,11,13)/q-1/t3-,5+,6+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.22 g/mol  logS: -1.29299  SlogP: -1.8551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114867  Sterimol/B1: 2.34949  Sterimol/B2: 3.51811  Sterimol/B3: 4.26595
  Sterimol/B4: 6.10954  Sterimol/L: 13.1176 
 
 Surface and Volume Properties
  Accessible surface: 457.615  Positive charged surface: 286.253  Negative charged surface: 171.363  Volume: 222
  Hydrophobic surface: 161.577  Hydrophilic surface: 296.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs03280926
PUBCHEM-ZINC05478920