MMsINC Database Search


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MMsINC code: MMs00882285

Type: Neutral
Formula: C₁₆H₁₂BrN₅

SMILES:

Brc1ccc(cc1)C1n2ncnc2NC(=C1)c1cccnc1

InChI:

InChI=1/C16H12BrN5/c17-13-5-3-11(4-6-13)15-8-14(12-2-1-7-18-9-12)21-16-19-10-20-22(15)16/h1-10,15H,(H,19,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1393 kcal/mol

Physical Properties
Molecular Weight: 354.211 g/mol	logS: -4.36385	SlogP: 3.5871	Reactive groups: 0

Topological Properties
Globularity: 0.137434	Sterimol/B1: 3.59497	Sterimol/B2: 4.30376	Sterimol/B3: 4.73161
Sterimol/B4: 6.7016	Sterimol/L: 14.7002

Surface and Volume Properties
Accessible surface: 537.725	Positive charged surface: 294.374	Negative charged surface: 243.352	Volume: 290.125
Hydrophobic surface: 415.804	Hydrophilic surface: 121.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.