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MMsINC code: MMs03225337

Type: Neutral
Formula: C₂₀H₁₅BrN₄O₃

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1C(C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H15BrN4O3/c1-24-17-15(18(27)23-20(24)28)25(19(21)22-17)14(12-8-4-2-5-9-12)16(26)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,23,27,28)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.624 kcal/mol

Physical Properties
Molecular Weight: 439.269 g/mol	logS: -6.3536	SlogP: 3.513	Reactive groups: 0

Topological Properties
Globularity: 0.112233	Sterimol/B1: 3.3989	Sterimol/B2: 4.19906	Sterimol/B3: 5.97774
Sterimol/B4: 6.07238	Sterimol/L: 14.3811

Surface and Volume Properties
Accessible surface: 583.839	Positive charged surface: 330.246	Negative charged surface: 253.593	Volume: 349.625
Hydrophobic surface: 445.312	Hydrophilic surface: 138.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.