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PUBCHEM-ZINC06424734

 MMsINC code: MMs03724387
Type: Neutral
Formula: C11H17N3O4
SMILES:   O1C(CC)(CO)C(O)CC1N1C=CC(=NC1=O)N
InChI:   InChI=1/C11H17N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h3-4,7,9,15-16H,2,5-6H2,1H3,(H2,12,13,17)/t7-,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -1.0057  SlogP: -0.4587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912886  Sterimol/B1: 3.00091  Sterimol/B2: 3.85869  Sterimol/B3: 3.98013
  Sterimol/B4: 4.84109  Sterimol/L: 14.1104 
 
 Surface and Volume Properties
  Accessible surface: 449.172  Positive charged surface: 316.777  Negative charged surface: 132.395  Volume: 231.75
  Hydrophobic surface: 225.53  Hydrophilic surface: 223.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.