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ENAMINE-ZINC00089392

 MMsINC code: MMs01223648
Type: Ionized
Formula: C11H18N5+
SMILES:   [NH2+]=C(NC(Nc1ccc(cc1)C(C)C)=N)N
InChI:   InChI=1/C11H17N5/c1-7(2)8-3-5-9(6-4-8)15-11(14)16-10(12)13/h3-7H,1-2H3,(H6,12,13,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-86.7578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.3 g/mol  logS: -3.6442  SlogP: -0.17993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049252  Sterimol/B1: 2.41641  Sterimol/B2: 2.50895  Sterimol/B3: 4.32375
  Sterimol/B4: 5.19883  Sterimol/L: 15.5554 
 
 Surface and Volume Properties
  Accessible surface: 470.929  Positive charged surface: 342.934  Negative charged surface: 127.995  Volume: 229.375
  Hydrophobic surface: 232.635  Hydrophilic surface: 238.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs01223646
ENAMINE-ZINC00089392