MMsINC Database Search


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MMsINC code: MMs03332558

Type: Neutral
Formula: C₁₇H₁₂BrN₃O

SMILES:

Brc1cc2C=C(C(Oc2cc1)=N)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C17H12BrN3O/c1-9-2-4-13-14(6-9)21-17(20-13)12-8-10-7-11(18)3-5-15(10)22-16(12)19/h2-8,19H,1H3,(H,20,21)/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5365 kcal/mol

Physical Properties
Molecular Weight: 354.207 g/mol	logS: -6.56508	SlogP: 4.54409	Reactive groups: 0

Topological Properties
Globularity: 0.00536883	Sterimol/B1: 2.50545	Sterimol/B2: 2.61303	Sterimol/B3: 4.31856
Sterimol/B4: 5.15479	Sterimol/L: 17.5988

Surface and Volume Properties
Accessible surface: 553.059	Positive charged surface: 271.704	Negative charged surface: 281.355	Volume: 290.125
Hydrophobic surface: 459.01	Hydrophilic surface: 94.049

Pharmacophoric Properties
Hydrogen bond donors: 3	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.