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NCID-ZINC01697214

 MMsINC code: MMs02327827
Type: Ionized
Formula: C12H22N5O3+
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1N(CC[NH+](C)C)C=O
InChI:   InChI=1/C12H21N5O3/c1-4-5-17-10(13)9(11(19)14-12(17)20)16(8-18)7-6-15(2)3/h8H,4-7,13H2,1-3H3,(H,14,19,20)/p+1

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Potential Energy
Epot(MMFF94)=24.2577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.34 g/mol  logS: -0.78407  SlogP: -2.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911966  Sterimol/B1: 2.43776  Sterimol/B2: 2.50896  Sterimol/B3: 5.43095
  Sterimol/B4: 6.45287  Sterimol/L: 15.1967 
 
 Surface and Volume Properties
  Accessible surface: 527.068  Positive charged surface: 415.203  Negative charged surface: 111.865  Volume: 276.625
  Hydrophobic surface: 261.337  Hydrophilic surface: 265.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02327826
NCID-ZINC01697214