MMsINC Database Search


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MMsINC code: MMs01895554

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)\C=C\c1cccnc1

InChI:

InChI=1/C15H11N3O/c19-15-12-5-1-2-6-13(12)17-14(18-15)8-7-11-4-3-9-16-10-11/h1-10H,(H,17,18,19)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8536 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -3.20703	SlogP: 2.5684	Reactive groups: 0

Topological Properties
Globularity: 2.54582e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10189	Sterimol/B3: 3.5955
Sterimol/B4: 5.48	Sterimol/L: 16.1742

Surface and Volume Properties
Accessible surface: 473.135	Positive charged surface: 278.409	Negative charged surface: 194.726	Volume: 238
Hydrophobic surface: 374.698	Hydrophilic surface: 98.437

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.