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PUBCHEM-ZINC04823980

 MMsINC code: MMs03175611
Type: Neutral
Formula: C12H15N5O5
SMILES:   O1C(COC(=O)C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H15N5O5/c1-5(18)21-2-6-8(19)9(20)12(22-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H2,13,14,15)/t6-,8-,9+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.282 g/mol  logS: -1.58075  SlogP: -1.3137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737891  Sterimol/B1: 2.44546  Sterimol/B2: 2.98356  Sterimol/B3: 4.08156
  Sterimol/B4: 7.71497  Sterimol/L: 16.0773 
 
 Surface and Volume Properties
  Accessible surface: 537.436  Positive charged surface: 394.521  Negative charged surface: 142.915  Volume: 261.625
  Hydrophobic surface: 240.609  Hydrophilic surface: 296.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03175612
PUBCHEM-ZINC04823980