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PUBCHEM-ZINC02020678

 MMsINC code: MMs02855976
Type: Neutral
Formula: C13H22N4O3
SMILES:   O=C1N(C)C(=O)N(C)C(C)=C1NC(=O)C(N(C)C)CC
InChI:   InChI=1/C13H22N4O3/c1-7-9(15(3)4)11(18)14-10-8(2)16(5)13(20)17(6)12(10)19/h9H,7H2,1-6H3,(H,14,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=87.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.344 g/mol  logS: -1.17222  SlogP: 0.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147597  Sterimol/B1: 2.31197  Sterimol/B2: 4.10177  Sterimol/B3: 5.52476
  Sterimol/B4: 6.23335  Sterimol/L: 13.5309 
 
 Surface and Volume Properties
  Accessible surface: 511.723  Positive charged surface: 414.447  Negative charged surface: 97.2756  Volume: 273.625
  Hydrophobic surface: 412.326  Hydrophilic surface: 99.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02855977
PUBCHEM-ZINC02020678