MMsINC Database Search


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MMsINC code: MMs00366712

Type: Neutral
Formula: C₁₈H₁₄BrN₃O

SMILES:

Brc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cc(cc3)C)c(OC)cc1

InChI:

InChI=1/C18H14BrN3O/c1-11-3-5-15-16(7-11)22-18(21-15)13(10-20)8-12-9-14(19)4-6-17(12)23-2/h3-9H,1-2H3,(H,21,22)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1864 kcal/mol

Physical Properties
Molecular Weight: 368.234 g/mol	logS: -5.88533	SlogP: 4.7066	Reactive groups: 0

Topological Properties
Globularity: 0.0229681	Sterimol/B1: 2.90283	Sterimol/B2: 3.51013	Sterimol/B3: 3.85962
Sterimol/B4: 7.18454	Sterimol/L: 16.7733

Surface and Volume Properties
Accessible surface: 584.861	Positive charged surface: 315.882	Negative charged surface: 268.979	Volume: 313.125
Hydrophobic surface: 492.046	Hydrophilic surface: 92.815

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.