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PUBCHEM-ZINC06584768

MMsINC code: MMs03809499

Type: Neutral
Formula: C9H13N3O4
SMILES:   O1CC(N2C=CC(=NC2=O)N)COC1CO
InChI:   InChI=1/C9H13N3O4/c10-7-1-2-12(9(14)11-7)6-4-15-8(3-13)16-5-6/h1-2,6,8,13H,3-5H2,(H2,10,11,14)/t6-,8+

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Potential Energy
Epot(MMFF94)=43.3851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.62013  SlogP: -0.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115477  Sterimol/B1: 3.60004  Sterimol/B2: 3.64541  Sterimol/B3: 3.67639
  Sterimol/B4: 5.66746  Sterimol/L: 11.423 
 
 Surface and Volume Properties
  Accessible surface: 400.321  Positive charged surface: 303.488  Negative charged surface: 96.8327  Volume: 195.75
  Hydrophobic surface: 211.05  Hydrophilic surface: 189.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.