MMsINC Database Search


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MMsINC code: MMs02360834

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(Cc1ccccc1)c1cc(C)c(NC=2NC(=O)NC(=O)C=2)cc1

InChI:

InChI=1/C18H17N3O3/c1-12-9-14(24-11-13-5-3-2-4-6-13)7-8-15(12)19-16-10-17(22)21-18(23)20-16/h2-10H,11H2,1H3,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7374 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.33736	SlogP: 2.93312	Reactive groups: 0

Topological Properties
Globularity: 0.058785	Sterimol/B1: 2.25071	Sterimol/B2: 3.20211	Sterimol/B3: 4.07861
Sterimol/B4: 8.13585	Sterimol/L: 17.9448

Surface and Volume Properties
Accessible surface: 576.945	Positive charged surface: 329.478	Negative charged surface: 247.466	Volume: 303.125
Hydrophobic surface: 403.332	Hydrophilic surface: 173.613

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