MMsINC Database Search


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MMsINC code: MMs00154111

Type: Neutral
Formula: C₁₉H₁₈BrN₃O₂

SMILES:

Brc1cc(cc(C)c1OCC(=O)N\N=C\c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H18BrN3O2/c1-12-7-13(2)19(16(20)8-12)25-11-18(24)23-22-10-14-9-21-17-6-4-3-5-15(14)17/h3-10,21H,11H2,1-2H3,(H,23,24)/b22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.891 kcal/mol

Physical Properties
Molecular Weight: 400.276 g/mol	logS: -5.62965	SlogP: 4.07634	Reactive groups: 0

Topological Properties
Globularity: 0.0459296	Sterimol/B1: 4.67059	Sterimol/B2: 4.71571	Sterimol/B3: 4.9184
Sterimol/B4: 4.931	Sterimol/L: 19.7735

Surface and Volume Properties
Accessible surface: 646.45	Positive charged surface: 339.299	Negative charged surface: 301.586	Volume: 344.5
Hydrophobic surface: 518.283	Hydrophilic surface: 128.167

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: no related molecules available.