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NCID-ZINC05496494

 MMsINC code: MMs02467873
Type: Neutral
Formula: C12H17N3O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC1CC1
InChI:   InChI=1/C12H17N3O5/c16-5-7-9(17)10(18)11(20-7)15-4-3-8(14-12(15)19)13-6-1-2-6/h3-4,6-7,9-11,16-18H,1-2,5H2,(H,13,14,19)/t7-,9+,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.284 g/mol  logS: -0.5188  SlogP: -1.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574217  Sterimol/B1: 2.63733  Sterimol/B2: 3.33975  Sterimol/B3: 3.59633
  Sterimol/B4: 5.48819  Sterimol/L: 15.3547 
 
 Surface and Volume Properties
  Accessible surface: 500.649  Positive charged surface: 353.793  Negative charged surface: 146.856  Volume: 250.125
  Hydrophobic surface: 264.18  Hydrophilic surface: 236.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.