MMsINC Database Search


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MMsINC code: MMs01826967

Type: Neutral
Formula: C₁₆H₁₁BrN₄O

SMILES:

Brc1cc2c3N=CN(Cc4ncccc4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H11BrN4O/c17-10-4-5-13-12(7-10)14-15(20-13)16(22)21(9-19-14)8-11-3-1-2-6-18-11/h1-7,9,20H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9786 kcal/mol

Physical Properties
Molecular Weight: 355.195 g/mol	logS: -4.17763	SlogP: 3.9076	Reactive groups: 0

Topological Properties
Globularity: 0.0930481	Sterimol/B1: 2.80041	Sterimol/B2: 2.91001	Sterimol/B3: 4.93287
Sterimol/B4: 5.40864	Sterimol/L: 15.8113

Surface and Volume Properties
Accessible surface: 537.263	Positive charged surface: 280.141	Negative charged surface: 251.506	Volume: 287.25
Hydrophobic surface: 428.695	Hydrophilic surface: 108.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.