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CHEMBLOCK-ZINC01638993

 MMsINC code: MMs00528500
Type: Neutral
Formula: C10H15N3O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(=O)NCCCO
InChI:   InChI=1/C10H15N3O4/c1-7-5-13(10(17)12-9(7)16)6-8(15)11-3-2-4-14/h5,14H,2-4,6H2,1H3,(H,11,15)(H,12,16,17)

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Potential Energy
Epot(MMFF94)=2.92121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: -0.49581  SlogP: -1.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571625  Sterimol/B1: 2.34092  Sterimol/B2: 2.92922  Sterimol/B3: 3.62801
  Sterimol/B4: 6.35613  Sterimol/L: 15.739 
 
 Surface and Volume Properties
  Accessible surface: 472.923  Positive charged surface: 329.192  Negative charged surface: 143.731  Volume: 216.375
  Hydrophobic surface: 257.347  Hydrophilic surface: 215.576
 
 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.