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IFLAB-ZINC04939596

 MMsINC code: MMs02067169
Type: Ionized
Formula: C18H20N4O3
SMILES:   O=C(Nc1ccc(N=Nc2ccccc2)cc1)CC([NH+](C)C)C(=O)[O-]
InChI:   InChI=1/C18H20N4O3/c1-22(2)16(18(24)25)12-17(23)19-13-8-10-15(11-9-13)21-20-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H,19,23)(H,24,25)/b21-20+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -3.49148  SlogP: 0.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325572  Sterimol/B1: 2.47111  Sterimol/B2: 2.50864  Sterimol/B3: 4.49462
  Sterimol/B4: 6.54744  Sterimol/L: 20.194 
 
 Surface and Volume Properties
  Accessible surface: 626.089  Positive charged surface: 383.734  Negative charged surface: 242.355  Volume: 332.5
  Hydrophobic surface: 480.44  Hydrophilic surface: 145.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs02067168
IFLAB-ZINC04939596