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CHEMBLOCK-ZINC01638995

 MMsINC code: MMs00528501
Type: Neutral
Formula: C8H12N4O3
SMILES:   O=C1N=C(N)C=CN1CC(=O)NCCO
InChI:   InChI=1/C8H12N4O3/c9-6-1-3-12(8(15)11-6)5-7(14)10-2-4-13/h1,3,13H,2,4-5H2,(H,10,14)(H2,9,11,15)

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Potential Energy
Epot(MMFF94)=16.1546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -0.47785  SlogP: -1.5986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657576  Sterimol/B1: 2.49308  Sterimol/B2: 2.93865  Sterimol/B3: 3.53104
  Sterimol/B4: 5.03245  Sterimol/L: 14.2835 
 
 Surface and Volume Properties
  Accessible surface: 422.665  Positive charged surface: 299.29  Negative charged surface: 123.375  Volume: 189.125
  Hydrophobic surface: 190.101  Hydrophilic surface: 232.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.