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NCID-ZINC05188357

 MMsINC code: MMs02447086
Type: Neutral
Formula: C9H13N3O4
SMILES:   O1C(CN)C(O)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H13N3O4/c10-4-6-5(13)3-8(16-6)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4,10H2,(H,11,14,15)/t5-,6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.16986  SlogP: -1.5135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108974  Sterimol/B1: 2.52008  Sterimol/B2: 2.97365  Sterimol/B3: 3.85273
  Sterimol/B4: 5.97522  Sterimol/L: 11.4681 
 
 Surface and Volume Properties
  Accessible surface: 402.111  Positive charged surface: 271.116  Negative charged surface: 130.995  Volume: 193.375
  Hydrophobic surface: 170.258  Hydrophilic surface: 231.853
 
 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


MMs02447087
NCID-ZINC05188357