MMsINC Database Search


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MMsINC code: MMs01027932

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H16N4O2/c1-12-4-6-13(7-5-12)9-17-15(21)10-20-16(22)14-3-2-8-19(14)11-18-20/h2-8,11H,9-10H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4466 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -2.96868	SlogP: 1.62652	Reactive groups: 0

Topological Properties
Globularity: 0.0282621	Sterimol/B1: 2.78634	Sterimol/B2: 3.68693	Sterimol/B3: 3.93774
Sterimol/B4: 4.37681	Sterimol/L: 18.83

Surface and Volume Properties
Accessible surface: 569.118	Positive charged surface: 340.894	Negative charged surface: 228.223	Volume: 283.625
Hydrophobic surface: 408.046	Hydrophilic surface: 161.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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.