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COMGENEX-ZINC00249979

 MMsINC code: MMs01120612
Type: Ionized
Formula: C13H18N3O+
SMILES:   O=C1NC(=Nc2c1cccc2)C([NH2+]C(C)C)C
InChI:   InChI=1/C13H17N3O/c1-8(2)14-9(3)12-15-11-7-5-4-6-10(11)13(17)16-12/h4-9,14H,1-3H3,(H,15,16,17)/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -2.91563  SlogP: 0.8203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980971  Sterimol/B1: 2.10276  Sterimol/B2: 3.63037  Sterimol/B3: 5.17001
  Sterimol/B4: 5.62991  Sterimol/L: 13.7881 
 
 Surface and Volume Properties
  Accessible surface: 470.847  Positive charged surface: 309.574  Negative charged surface: 161.273  Volume: 238.625
  Hydrophobic surface: 334.461  Hydrophilic surface: 136.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01120611
COMGENEX-ZINC00249979