MMsINC Database Search


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MMsINC code: MMs00180359

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₂

SMILES:

Brc1cc(ccc1)CNc1ncc(n1C)-c1cc2OCOc2cc1

InChI:

InChI=1/C18H16BrN3O2/c1-22-15(13-5-6-16-17(8-13)24-11-23-16)10-21-18(22)20-9-12-3-2-4-14(19)7-12/h2-8,10H,9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3312 kcal/mol

Physical Properties
Molecular Weight: 386.249 g/mol	logS: -5.48988	SlogP: 4.816	Reactive groups: 0

Topological Properties
Globularity: 0.0412327	Sterimol/B1: 2.59953	Sterimol/B2: 4.14147	Sterimol/B3: 4.61535
Sterimol/B4: 5.893	Sterimol/L: 18.1663

Surface and Volume Properties
Accessible surface: 599.763	Positive charged surface: 353.525	Negative charged surface: 246.237	Volume: 325.375
Hydrophobic surface: 503.326	Hydrophilic surface: 96.437

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.