MMsINC Database Search


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MMsINC code: MMs03707187

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

o1cccc1-c1cc(nc(N)c1C#N)-c1cc(OC)ccc1

InChI:

InChI=1/C17H13N3O2/c1-21-12-5-2-4-11(8-12)15-9-13(16-6-3-7-22-16)14(10-18)17(19)20-15/h2-9H,1H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7633 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.9492	SlogP: 3.47108	Reactive groups: 0

Topological Properties
Globularity: 0.01537	Sterimol/B1: 2.78734	Sterimol/B2: 2.8699	Sterimol/B3: 4.95841
Sterimol/B4: 5.35973	Sterimol/L: 16.3816

Surface and Volume Properties
Accessible surface: 534.09	Positive charged surface: 308.527	Negative charged surface: 219.598	Volume: 276.25
Hydrophobic surface: 377.078	Hydrophilic surface: 157.012

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.