MMsINC Database Search


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MMsINC code: MMs00891656

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₃

SMILES:

Brc1cc(C)c(NC(=O)CN2C(=O)c3c(N(C)C2=O)cccc3)cc1

InChI:

InChI=1/C18H16BrN3O3/c1-11-9-12(19)7-8-14(11)20-16(23)10-22-17(24)13-5-3-4-6-15(13)21(2)18(22)25/h3-9H,10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2368 kcal/mol

Physical Properties
Molecular Weight: 402.248 g/mol	logS: -4.97321	SlogP: 3.40822	Reactive groups: 0

Topological Properties
Globularity: 0.107055	Sterimol/B1: 2.80145	Sterimol/B2: 3.11971	Sterimol/B3: 5.72651
Sterimol/B4: 6.10516	Sterimol/L: 16.9882

Surface and Volume Properties
Accessible surface: 595.468	Positive charged surface: 318.919	Negative charged surface: 276.549	Volume: 329.5
Hydrophobic surface: 503.697	Hydrophilic surface: 91.771

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.