MMsINC Database Search


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MMsINC code: MMs03153598

Type: Neutral
Formula: C₂₁H₁₄BrN₃O

SMILES:

Brc1ccccc1-c1oc(cc1)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H14BrN3O/c1-13-6-8-18-19(10-13)25-21(24-18)14(12-23)11-15-7-9-20(26-15)16-4-2-3-5-17(16)22/h2-11H,1H3,(H,24,25)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.867 kcal/mol

Physical Properties
Molecular Weight: 404.267 g/mol	logS: -7.9817	SlogP: 5.958	Reactive groups: 0

Topological Properties
Globularity: 0.0154097	Sterimol/B1: 3.13552	Sterimol/B2: 3.23445	Sterimol/B3: 3.86582
Sterimol/B4: 6.35126	Sterimol/L: 19.4458

Surface and Volume Properties
Accessible surface: 631.779	Positive charged surface: 309.516	Negative charged surface: 322.263	Volume: 347.125
Hydrophobic surface: 544.333	Hydrophilic surface: 87.446

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.