MMsINC Database Search


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MMsINC code: MMs01001094

Type: Neutral
Formula: C₁₈H₁₅BrFN₃O₂

SMILES:

Brc1cc(CNc2ncc(n2C)-c2cc3OCOc3cc2)c(F)cc1

InChI:

InChI=1/C18H15BrFN3O2/c1-23-15(11-2-5-16-17(7-11)25-10-24-16)9-22-18(23)21-8-12-6-13(19)3-4-14(12)20/h2-7,9H,8,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3462 kcal/mol

Physical Properties
Molecular Weight: 404.239 g/mol	logS: -5.78486	SlogP: 4.9551	Reactive groups: 0

Topological Properties
Globularity: 0.042595	Sterimol/B1: 2.5998	Sterimol/B2: 3.43915	Sterimol/B3: 5.1344
Sterimol/B4: 5.9509	Sterimol/L: 18.4111

Surface and Volume Properties
Accessible surface: 605.116	Positive charged surface: 344.1	Negative charged surface: 261.016	Volume: 327.625
Hydrophobic surface: 509.887	Hydrophilic surface: 95.229

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.