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NCID-ZINC01670527

 MMsINC code: MMs02306552
Type: Neutral
Formula: C8H13N3O3
SMILES:   O=C1NC(=O)NC=C1N(CCO)CC
InChI:   InChI=1/C8H13N3O3/c1-2-11(3-4-12)6-5-9-8(14)10-7(6)13/h5,12H,2-4H2,1H3,(H2,9,10,13,14)

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Potential Energy
Epot(MMFF94)=28.4528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -0.50116  SlogP: -1.0186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285273  Sterimol/B1: 2.16877  Sterimol/B2: 3.27455  Sterimol/B3: 4.11034
  Sterimol/B4: 7.30134  Sterimol/L: 10.4465 
 
 Surface and Volume Properties
  Accessible surface: 385.959  Positive charged surface: 280.173  Negative charged surface: 105.786  Volume: 181.25
  Hydrophobic surface: 166.695  Hydrophilic surface: 219.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.