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IFLAB-ZINC05254686

 MMsINC code: MMs02085019
Type: Neutral
Formula: C14H19N5O2
SMILES:   O=C1N(CC(=O)N)C(n2nc(cc2C)C)=NC(=C1)CCC
InChI:   InChI=1/C14H19N5O2/c1-4-5-11-7-13(21)18(8-12(15)20)14(16-11)19-10(3)6-9(2)17-19/h6-7H,4-5,8H2,1-3H3,(H2,15,20)

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Potential Energy
Epot(MMFF94)=66.1397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.339 g/mol  logS: -2.66945  SlogP: 0.71554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500626  Sterimol/B1: 2.65833  Sterimol/B2: 3.65658  Sterimol/B3: 4.52198
  Sterimol/B4: 6.03443  Sterimol/L: 14.2704 
 
 Surface and Volume Properties
  Accessible surface: 522.135  Positive charged surface: 347.217  Negative charged surface: 174.918  Volume: 276.25
  Hydrophobic surface: 348.739  Hydrophilic surface: 173.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.