MMsINC Database Search


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MMsINC code: MMs00400444

Type: Neutral
Formula: C₁₇H₁₇BrN₄O

SMILES:

Brc1ccc(cc1)Cn1c2cc(NC(=O)C)c(nc2nc1C)C

InChI:

InChI=1/C17H17BrN4O/c1-10-15(21-12(3)23)8-16-17(19-10)20-11(2)22(16)9-13-4-6-14(18)7-5-13/h4-8H,9H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7481 kcal/mol

Physical Properties
Molecular Weight: 373.254 g/mol	logS: -5.05093	SlogP: 4.08374	Reactive groups: 0

Topological Properties
Globularity: 0.0936022	Sterimol/B1: 2.85356	Sterimol/B2: 3.25331	Sterimol/B3: 4.87293
Sterimol/B4: 8.27411	Sterimol/L: 13.5123

Surface and Volume Properties
Accessible surface: 572.166	Positive charged surface: 301.166	Negative charged surface: 271	Volume: 316.375
Hydrophobic surface: 480.594	Hydrophilic surface: 91.572

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.