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SIAL-ZINC00408009

 MMsINC code: MMs03912904
Type: Neutral
Formula: C7H9N3O2
SMILES:   O(C(=O)c1cncnc1N)CC
InChI:   InChI=1/C7H9N3O2/c1-2-12-7(11)5-3-9-4-10-6(5)8/h3-4H,2H2,1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -1.02882  SlogP: 0.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02029  Sterimol/B1: 2.4181  Sterimol/B2: 2.5136  Sterimol/B3: 3.38576
  Sterimol/B4: 4.50304  Sterimol/L: 12.1596 
 
 Surface and Volume Properties
  Accessible surface: 356.56  Positive charged surface: 273.704  Negative charged surface: 82.8559  Volume: 153.5
  Hydrophobic surface: 173.092  Hydrophilic surface: 183.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.