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NCID-ZINC05700160

 MMsINC code: MMs02486603
Type: Neutral
Formula: C12H20N4O5
SMILES:   O1C(CO)C(O)C(O)C(N(C)C)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C12H20N4O5/c1-15(2)8-10(19)9(18)6(5-17)21-11(8)16-4-3-7(13)14-12(16)20/h3-4,6,8-11,17-19H,5H2,1-2H3,(H2,13,14,20)/t6-,8-,9+,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.315 g/mol  logS: 0.0297  SlogP: -2.3379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152284  Sterimol/B1: 2.30699  Sterimol/B2: 3.4958  Sterimol/B3: 4.4378
  Sterimol/B4: 8.96798  Sterimol/L: 12.8569 
 
 Surface and Volume Properties
  Accessible surface: 493.885  Positive charged surface: 369.98  Negative charged surface: 123.905  Volume: 264.375
  Hydrophobic surface: 235.794  Hydrophilic surface: 258.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.