MMsINC Database Search


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MMsINC code: MMs02008339

Type: Neutral
Formula: C₂₀H₁₅BrN₄O

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nc2n(C=CC=N2)c1C

InChI:

InChI=1/C20H15BrN4O/c1-13-18(24-20-22-9-4-10-25(13)20)14-5-3-8-17(12-14)23-19(26)15-6-2-7-16(21)11-15/h2-12H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.256 kcal/mol

Physical Properties
Molecular Weight: 407.271 g/mol	logS: -6.83205	SlogP: 5.05992	Reactive groups: 0

Topological Properties
Globularity: 0.0248945	Sterimol/B1: 3.13702	Sterimol/B2: 3.63729	Sterimol/B3: 4.08734
Sterimol/B4: 7.50542	Sterimol/L: 18.3001

Surface and Volume Properties
Accessible surface: 625.613	Positive charged surface: 305.902	Negative charged surface: 319.711	Volume: 343.125
Hydrophobic surface: 510.317	Hydrophilic surface: 115.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.