MMsINC Database Search


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MMsINC code: MMs01806643

Type: Neutral
Formula: C₁₇H₁₃BrN₄O

SMILES:

Br\C(=C\c1ccccc1)\C=N/NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C17H13BrN4O/c18-14(8-12-4-2-1-3-5-12)10-21-22-17(23)13-6-7-15-16(9-13)20-11-19-15/h1-11H,(H,19,20)(H,22,23)/b14-8+,21-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.684 kcal/mol

Physical Properties
Molecular Weight: 369.222 g/mol	logS: -5.62275	SlogP: 3.8234	Reactive groups: 0

Topological Properties
Globularity: 0.078907	Sterimol/B1: 2.47068	Sterimol/B2: 3.08461	Sterimol/B3: 4.78181
Sterimol/B4: 7.91708	Sterimol/L: 17.2525

Surface and Volume Properties
Accessible surface: 562.032	Positive charged surface: 291.031	Negative charged surface: 271	Volume: 306.75
Hydrophobic surface: 448.031	Hydrophilic surface: 114.001

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.