MMsINC Database Search


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MMsINC code: MMs00906301

Type: Neutral
Formula: C₁₆H₁₈BrN₃O₃

SMILES:

Brc1cc2c(NC(=O)C=C2C(=O)NCCN2CCOCC2)cc1

InChI:

InChI=1/C16H18BrN3O3/c17-11-1-2-14-12(9-11)13(10-15(21)19-14)16(22)18-3-4-20-5-7-23-8-6-20/h1-2,9-10H,3-8H2,(H,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0438 kcal/mol

Physical Properties
Molecular Weight: 380.242 g/mol	logS: -3.67711	SlogP: 1.233	Reactive groups: 0

Topological Properties
Globularity: 0.0233121	Sterimol/B1: 2.92334	Sterimol/B2: 3.3065	Sterimol/B3: 4.72493
Sterimol/B4: 7.09805	Sterimol/L: 17.0018

Surface and Volume Properties
Accessible surface: 584.877	Positive charged surface: 353.458	Negative charged surface: 231.419	Volume: 313.25
Hydrophobic surface: 461.42	Hydrophilic surface: 123.457

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00906302
CHEMDIV-ZINC03037050