MMsINC Database Search


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MMsINC code: MMs00125527

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1cc(N\C(=C\C(=O)c2cccnc2)\CC)ccc1

InChI:

InChI=1/C16H16N2O2/c1-2-13(18-14-6-3-7-15(19)9-14)10-16(20)12-5-4-8-17-11-12/h3-11,18-19H,2H2,1H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3149 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.441	SlogP: 3.3759	Reactive groups: 1

Topological Properties
Globularity: 0.0989282	Sterimol/B1: 2.34417	Sterimol/B2: 2.43812	Sterimol/B3: 5.2742
Sterimol/B4: 7.80006	Sterimol/L: 15.231

Surface and Volume Properties
Accessible surface: 517.865	Positive charged surface: 336.327	Negative charged surface: 181.538	Volume: 266.25
Hydrophobic surface: 393.959	Hydrophilic surface: 123.906

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

MMs00125528
ASINEX-ZINC00371063