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PUBCHEM-ZINC05117646

 MMsINC code: MMs03205214
Type: Neutral
Formula: C12H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2Nc3n(ccn3)C(=O)c2nc1
InChI:   InChI=1/C12H13N5O5/c18-3-5-7(19)8(20)11(22-5)17-4-14-6-9(17)15-12-13-1-2-16(12)10(6)21/h1-2,4-5,7-8,11,18-20H,3H2,(H,13,15)/t5-,7-,8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.266 g/mol  logS: -1.14188  SlogP: -1.4679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687713  Sterimol/B1: 2.82547  Sterimol/B2: 3.0814  Sterimol/B3: 3.98003
  Sterimol/B4: 5.09065  Sterimol/L: 15.0236 
 
 Surface and Volume Properties
  Accessible surface: 487.058  Positive charged surface: 339.789  Negative charged surface: 147.269  Volume: 251.5
  Hydrophobic surface: 208.548  Hydrophilic surface: 278.51
 
 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


MMs03205215
PUBCHEM-ZINC05117646