MMsINC Database Search


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MMsINC code: MMs01074193

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O2/c22-17-8-4-1-5-14(17)12-20-21-18(23)10-9-13-11-19-16-7-3-2-6-15(13)16/h1-8,11-12,19,22H,9-10H2,(H,21,23)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2244 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.40949	SlogP: 2.95637	Reactive groups: 0

Topological Properties
Globularity: 0.0448427	Sterimol/B1: 2.89263	Sterimol/B2: 3.77769	Sterimol/B3: 4.41742
Sterimol/B4: 5.29592	Sterimol/L: 19.1885

Surface and Volume Properties
Accessible surface: 588.365	Positive charged surface: 358.651	Negative charged surface: 224.015	Volume: 300.625
Hydrophobic surface: 430.647	Hydrophilic surface: 157.718

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.