MMsINC Database Search


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MMsINC code: MMs00764373

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O(C)c1cc(ccc1)\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C18H13N3O2/c1-23-14-6-4-5-12(10-14)9-13(11-19)17-20-16-8-3-2-7-15(16)18(22)21-17/h2-10H,1H3,(H,20,21,22)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3011 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -4.90251	SlogP: 3.07578	Reactive groups: 0

Topological Properties
Globularity: 0.017593	Sterimol/B1: 2.11616	Sterimol/B2: 3.60982	Sterimol/B3: 3.70037
Sterimol/B4: 5.49875	Sterimol/L: 17.1558

Surface and Volume Properties
Accessible surface: 540.394	Positive charged surface: 316.085	Negative charged surface: 224.309	Volume: 286
Hydrophobic surface: 400.928	Hydrophilic surface: 139.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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.