MMsINC Database Search


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MMsINC code: MMs02184941

Type: Neutral
Formula: C₁₇H₁₁N₃O₂

SMILES:

Oc1cc(ccc1)\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9057 kcal/mol

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

Topological Properties
Globularity: 0.270771	Sterimol/B1: 3.80316	Sterimol/B2: 4.09165	Sterimol/B3: 4.75766
Sterimol/B4: 7.79205	Sterimol/L: 11.9058

Surface and Volume Properties
Accessible surface: 502.258	Positive charged surface: 259.401	Negative charged surface: 242.857	Volume: 266.75
Hydrophobic surface: 315.357	Hydrophilic surface: 186.901

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.