MMsINC Database Search


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MMsINC code: MMs03441010

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

O(C)c1ccc(NC(=O)\C(=C/c2c3-c([nH]ccc3)nc2)\C#N)cc1

InChI:

InChI=1/C18H14N4O2/c1-24-15-6-4-14(5-7-15)22-18(23)12(10-19)9-13-11-21-17-16(13)3-2-8-20-17/h2-9,11H,1H3,(H,20,21)(H,22,23)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.374 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -5.03941	SlogP: 3.06878	Reactive groups: 0

Topological Properties
Globularity: 0.0342066	Sterimol/B1: 2.56998	Sterimol/B2: 3.05357	Sterimol/B3: 3.67588
Sterimol/B4: 6.57762	Sterimol/L: 19.2639

Surface and Volume Properties
Accessible surface: 571.786	Positive charged surface: 330.401	Negative charged surface: 235.858	Volume: 300.75
Hydrophobic surface: 403.983	Hydrophilic surface: 167.803

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.