MMsINC Database Search


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MMsINC code: MMs00805560

Type: Neutral
Formula: C₁₉H₁₆BrN₃O

SMILES:

Brc1cc(ccc1OC)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C19H16BrN3O/c1-11-6-16-17(7-12(11)2)23-19(22-16)14(10-21)8-13-4-5-18(24-3)15(20)9-13/h4-9H,1-3H3,(H,22,23)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8565 kcal/mol

Physical Properties
Molecular Weight: 382.261 g/mol	logS: -6.35925	SlogP: 5.01502	Reactive groups: 0

Topological Properties
Globularity: 0.0114944	Sterimol/B1: 2.51027	Sterimol/B2: 3.70957	Sterimol/B3: 4.01098
Sterimol/B4: 5.28287	Sterimol/L: 19.29

Surface and Volume Properties
Accessible surface: 606.111	Positive charged surface: 331.401	Negative charged surface: 274.711	Volume: 327.75
Hydrophobic surface: 518.588	Hydrophilic surface: 87.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.