MMsINC Database Search


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MMsINC code: MMs01802000

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1n[nH]c(c1)-c1ccccc1)C

InChI:

InChI=1/C18H15N3O3/c1-24-18(23)13-9-5-6-10-14(13)19-17(22)16-11-15(20-21-16)12-7-3-2-4-8-12/h2-11H,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9985 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -4.72074	SlogP: 3.1156	Reactive groups: 0

Topological Properties
Globularity: 0.0185193	Sterimol/B1: 1.969	Sterimol/B2: 2.26094	Sterimol/B3: 3.42651
Sterimol/B4: 8.89389	Sterimol/L: 17.4622

Surface and Volume Properties
Accessible surface: 580.986	Positive charged surface: 344.116	Negative charged surface: 236.87	Volume: 299.5
Hydrophobic surface: 454.548	Hydrophilic surface: 126.438

Pharmacophoric Properties
Hydrogen bond donors: 3	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.