MMsINC Database Search


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MMsINC code: MMs01502406

Type: Neutral
Formula: C₂₀H₁₄BrN₃O₃

SMILES:

BrC=1C=CC=2N(C=1)C(=O)C=C(N=2)COC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C20H14BrN3O3/c1-12-8-16(15-4-2-3-5-17(15)22-12)20(26)27-11-14-9-19(25)24-10-13(21)6-7-18(24)23-14/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.157 kcal/mol

Physical Properties
Molecular Weight: 424.254 g/mol	logS: -6.02372	SlogP: 3.73962	Reactive groups: 0

Topological Properties
Globularity: 0.0535713	Sterimol/B1: 2.0327	Sterimol/B2: 3.19405	Sterimol/B3: 4.82734
Sterimol/B4: 7.9906	Sterimol/L: 19.4575

Surface and Volume Properties
Accessible surface: 634.566	Positive charged surface: 306.958	Negative charged surface: 322.566	Volume: 345.375
Hydrophobic surface: 522.899	Hydrophilic surface: 111.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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.