MMsINC Database Search


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MMsINC code: MMs00086900

Type: Neutral
Formula: C₁₆H₁₁N₃O

SMILES:

o1cccc1-c1cc(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C16H11N3O/c17-10-13-12(15-7-4-8-20-15)9-14(19-16(13)18)11-5-2-1-3-6-11/h1-9H,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7694 kcal/mol

Physical Properties
Molecular Weight: 261.284 g/mol	logS: -4.89882	SlogP: 3.46248	Reactive groups: 0

Topological Properties
Globularity: 0.0185642	Sterimol/B1: 2.81534	Sterimol/B2: 2.88955	Sterimol/B3: 3.62466
Sterimol/B4: 6.77241	Sterimol/L: 14.3867

Surface and Volume Properties
Accessible surface: 490.135	Positive charged surface: 247.204	Negative charged surface: 237.395	Volume: 250.5
Hydrophobic surface: 343.446	Hydrophilic surface: 146.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.