MMsINC Database Search


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MMsINC code: MMs00124543

Type: Neutral
Formula: C₁₄H₁₁BrN₄O

SMILES:

Brc1cc2[nH]c(nc2nc1)CNC(=O)c1ccccc1

InChI:

InChI=1/C14H11BrN4O/c15-10-6-11-13(16-7-10)19-12(18-11)8-17-14(20)9-4-2-1-3-5-9/h1-7H,8H2,(H,17,20)(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4972 kcal/mol

Physical Properties
Molecular Weight: 331.173 g/mol	logS: -4.61974	SlogP: 2.9168	Reactive groups: 0

Topological Properties
Globularity: 0.0450714	Sterimol/B1: 2.96717	Sterimol/B2: 3.49418	Sterimol/B3: 3.64348
Sterimol/B4: 5.77999	Sterimol/L: 17.3512

Surface and Volume Properties
Accessible surface: 529.82	Positive charged surface: 261.653	Negative charged surface: 268.167	Volume: 265
Hydrophobic surface: 409.826	Hydrophilic surface: 119.994

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.