MMsINC Database Search


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MMsINC code: MMs03429831

Type: Neutral
Formula: C₁₈H₁₆BrN₅O

SMILES:

Br\C(=C/c1ccccc1)\C=N\NC(=O)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C18H16BrN5O/c1-24-9-5-8-17(24)15-11-16(22-21-15)18(25)23-20-12-14(19)10-13-6-3-2-4-7-13/h2-12H,1H3,(H,21,22)(H,23,25)/b14-10+,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.41 kcal/mol

Physical Properties
Molecular Weight: 398.264 g/mol	logS: -4.49322	SlogP: 4.0349	Reactive groups: 0

Topological Properties
Globularity: 0.00955773	Sterimol/B1: 2.73852	Sterimol/B2: 2.88495	Sterimol/B3: 4.69493
Sterimol/B4: 6.49248	Sterimol/L: 19.1171

Surface and Volume Properties
Accessible surface: 639.752	Positive charged surface: 316.859	Negative charged surface: 322.893	Volume: 337.5
Hydrophobic surface: 488.334	Hydrophilic surface: 151.418

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.