MMsINC Database Search


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MMsINC code: MMs02025007

Type: Neutral
Formula: C₁₉H₁₄N₄O₃

SMILES:

O(CC(=O)N)c1ccc(cc1)\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C19H14N4O3/c20-10-13(9-12-5-7-14(8-6-12)26-11-17(21)24)18-22-16-4-2-1-3-15(16)19(25)23-18/h1-9H,11H2,(H2,21,24)(H,22,23,25)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3623 kcal/mol

Physical Properties
Molecular Weight: 346.346 g/mol	logS: -5.18107	SlogP: 1.93128	Reactive groups: 0

Topological Properties
Globularity: 0.184788	Sterimol/B1: 2.54301	Sterimol/B2: 3.64305	Sterimol/B3: 5.20521
Sterimol/B4: 9.51746	Sterimol/L: 15.2868

Surface and Volume Properties
Accessible surface: 589.389	Positive charged surface: 322.064	Negative charged surface: 267.325	Volume: 314.625
Hydrophobic surface: 325.679	Hydrophilic surface: 263.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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.