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IFLAB-ZINC02712773

 MMsINC code: MMs01999683
Type: Neutral
Formula: C9H13N3O3
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)NCCC
InChI:   InChI=1/C9H13N3O3/c1-2-3-10-7(13)4-6-5-8(14)12-9(15)11-6/h5H,2-4H2,1H3,(H,10,13)(H2,11,12,14,15)

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Potential Energy
Epot(MMFF94)=-15.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -1.29532  SlogP: -0.374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699409  Sterimol/B1: 2.35545  Sterimol/B2: 3.8934  Sterimol/B3: 3.93441
  Sterimol/B4: 4.20055  Sterimol/L: 14.3105 
 
 Surface and Volume Properties
  Accessible surface: 433.837  Positive charged surface: 288.212  Negative charged surface: 145.625  Volume: 192.75
  Hydrophobic surface: 205.465  Hydrophilic surface: 228.372
 
 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.