MMsINC Database Search


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MMsINC code: MMs02795544

Type: Neutral
Formula: C₁₇H₁₅BrN₂

SMILES:

BrC=1C=Cc2nc(cn2C=1)-c1cc2CCCCc2cc1

InChI:

InChI=1/C17H15BrN2/c18-15-7-8-17-19-16(11-20(17)10-15)14-6-5-12-3-1-2-4-13(12)9-14/h5-11H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4847 kcal/mol

Physical Properties
Molecular Weight: 327.225 g/mol	logS: -6.04622	SlogP: 4.75784	Reactive groups: 0

Topological Properties
Globularity: 0.0141904	Sterimol/B1: 2.68484	Sterimol/B2: 2.91341	Sterimol/B3: 3.01351
Sterimol/B4: 5.98202	Sterimol/L: 17.4648

Surface and Volume Properties
Accessible surface: 523.138	Positive charged surface: 272.275	Negative charged surface: 250.863	Volume: 283.375
Hydrophobic surface: 495.31	Hydrophilic surface: 27.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.