MMsINC Database Search


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MMsINC code: MMs02475194

Type: Neutral
Formula: C₁₅H₁₀BrN₇

SMILES:

Brc1cc2c3nnc(nc3[nH]c2cc1)N\N=C/c1ncccc1

InChI:

InChI=1/C15H10BrN7/c16-9-4-5-12-11(7-9)13-14(19-12)20-15(23-21-13)22-18-8-10-3-1-2-6-17-10/h1-8H,(H2,19,20,22,23)/b18-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3051 kcal/mol

Physical Properties
Molecular Weight: 368.198 g/mol	logS: -5.35938	SlogP: 3.1096	Reactive groups: 0

Topological Properties
Globularity: 0.00281903	Sterimol/B1: 2.35668	Sterimol/B2: 2.57756	Sterimol/B3: 3.5961
Sterimol/B4: 4.88907	Sterimol/L: 18.9435

Surface and Volume Properties
Accessible surface: 558.768	Positive charged surface: 282.73	Negative charged surface: 270.841	Volume: 289.375
Hydrophobic surface: 408.512	Hydrophilic surface: 150.256

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.