MMsINC Database Search


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MMsINC code: MMs00838663

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C18H13N3O3/c19-10-11-4-3-5-12(8-11)20-16(22)9-14-13-6-1-2-7-15(13)21-17(14)18(23)24/h1-8,21H,9H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4342 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -4.17949	SlogP: 2.91895	Reactive groups: 0

Topological Properties
Globularity: 0.11193	Sterimol/B1: 2.85928	Sterimol/B2: 2.88614	Sterimol/B3: 5.16518
Sterimol/B4: 8.60506	Sterimol/L: 14.5867

Surface and Volume Properties
Accessible surface: 558.119	Positive charged surface: 307.838	Negative charged surface: 247.473	Volume: 294.125
Hydrophobic surface: 331.003	Hydrophilic surface: 227.116

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00838664
CHEMDIV-ZINC00201618