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CHEMBLOCK-ZINC01638992

 MMsINC code: MMs00528499
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(=O)NCCO
InChI:   InChI=1/C9H13N3O4/c1-6-4-12(9(16)11-8(6)15)5-7(14)10-2-3-13/h4,13H,2-3,5H2,1H3,(H,10,14)(H,11,15,16)

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Potential Energy
Epot(MMFF94)=8.46556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.29404  SlogP: -1.4495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650178  Sterimol/B1: 2.33516  Sterimol/B2: 2.87783  Sterimol/B3: 3.47265
  Sterimol/B4: 6.2594  Sterimol/L: 13.7378 
 
 Surface and Volume Properties
  Accessible surface: 438.992  Positive charged surface: 303.234  Negative charged surface: 135.758  Volume: 202.375
  Hydrophobic surface: 228.109  Hydrophilic surface: 210.883
 
 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.