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IFLAB-ZINC02712839

 MMsINC code: MMs01999724
Type: Neutral
Formula: C12H16N4O4
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C12H16N4O4/c13-11(19)7-1-3-16(4-2-7)10(18)6-8-5-9(17)15-12(20)14-8/h5,7H,1-4,6H2,(H2,13,19)(H2,14,15,17,20)

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Potential Energy
Epot(MMFF94)=-3.67763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.284 g/mol  logS: -1.24777  SlogP: -1.1763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912922  Sterimol/B1: 2.38865  Sterimol/B2: 3.04285  Sterimol/B3: 4.27644
  Sterimol/B4: 5.16637  Sterimol/L: 15.3011 
 
 Surface and Volume Properties
  Accessible surface: 482.847  Positive charged surface: 321.585  Negative charged surface: 161.262  Volume: 242.375
  Hydrophobic surface: 204.166  Hydrophilic surface: 278.681
 
 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.