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LOPAC-ZINC04475066

MMsINC code: MMs02126229

Type: Ionized
Formula: C10H11N5O5PS-
SMILES:   S=P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2[O-])CO1)O
InChI:   InChI=1/C10H11N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10H,1H2,(H,17,22)(H2,11,12,13)/q-1/t4-,6-,7+,10+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.268 g/mol  logS: -2.77162  SlogP: -0.1673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676502  Sterimol/B1: 2.55768  Sterimol/B2: 3.17357  Sterimol/B3: 4.61746
  Sterimol/B4: 6.12304  Sterimol/L: 16.315 
 
 Surface and Volume Properties
  Accessible surface: 509.114  Positive charged surface: 307.221  Negative charged surface: 201.893  Volume: 257.125
  Hydrophobic surface: 170.443  Hydrophilic surface: 338.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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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MMs02126228
LOPAC-ZINC04475066