MMsINC Database Search


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MMsINC code: MMs01811767

Type: Neutral
Formula: C₁₆H₁₅BrN₄O₂

SMILES:

Brc1cc(ccc1OC)C(=O)CN(C#N)c1nc(cc(n1)C)C

InChI:

InChI=1/C16H15BrN4O2/c1-10-6-11(2)20-16(19-10)21(9-18)8-14(22)12-4-5-15(23-3)13(17)7-12/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3099 kcal/mol

Physical Properties
Molecular Weight: 375.226 g/mol	logS: -5.11702	SlogP: 3.03492	Reactive groups: 0

Topological Properties
Globularity: 0.0737306	Sterimol/B1: 2.04128	Sterimol/B2: 4.09152	Sterimol/B3: 4.86218
Sterimol/B4: 8.99712	Sterimol/L: 17.4369

Surface and Volume Properties
Accessible surface: 605.925	Positive charged surface: 338.318	Negative charged surface: 267.607	Volume: 313.75
Hydrophobic surface: 491.038	Hydrophilic surface: 114.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.