MMsINC Database Search


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MMsINC code: MMs02629951

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(CC)c1ccccc1\C=N\NC(=O)Nc1ccccc1

InChI:

InChI=1/C16H17N3O2/c1-2-21-15-11-7-6-8-13(15)12-17-19-16(20)18-14-9-4-3-5-10-14/h3-12H,2H2,1H3,(H2,18,19,20)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7842 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.81292	SlogP: 3.2409	Reactive groups: 0

Topological Properties
Globularity: 0.0206901	Sterimol/B1: 2.56045	Sterimol/B2: 2.64256	Sterimol/B3: 2.88549
Sterimol/B4: 7.25532	Sterimol/L: 16.2527

Surface and Volume Properties
Accessible surface: 516.029	Positive charged surface: 322.962	Negative charged surface: 193.067	Volume: 282.5
Hydrophobic surface: 413.15	Hydrophilic surface: 102.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.