MMsINC Database Search


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MMsINC code: MMs02184940

Type: Neutral
Formula: C₁₇H₁₁N₃O₂

SMILES:

Oc1ccc(cc1)\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C17H11N3O2/c18-10-12(9-11-5-7-13(21)8-6-11)16-19-15-4-2-1-3-14(15)17(22)20-16/h1-9,21H,(H,19,20,22)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1299 kcal/mol

Physical Properties
Molecular Weight: 289.294 g/mol	logS: -4.49018	SlogP: 2.77278	Reactive groups: 0

Topological Properties
Globularity: 0.226709	Sterimol/B1: 3.82983	Sterimol/B2: 3.90889	Sterimol/B3: 4.4812
Sterimol/B4: 8.3831	Sterimol/L: 11.9198

Surface and Volume Properties
Accessible surface: 506.089	Positive charged surface: 261.936	Negative charged surface: 244.153	Volume: 268.875
Hydrophobic surface: 312.572	Hydrophilic surface: 193.517

Pharmacophoric Properties
Hydrogen bond donors: 2	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.