MMsINC Database Search


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MMsINC code: MMs01698925

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O(C)c1ccc2c(cccc2)c1\C=N\Nc1ncccc1

InChI:

InChI=1/C17H15N3O/c1-21-16-10-9-13-6-2-3-7-14(13)15(16)12-19-20-17-8-4-5-11-18-17/h2-12H,1H3,(H,18,20)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.551 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.98829	SlogP: 3.6894	Reactive groups: 0

Topological Properties
Globularity: 0.00299456	Sterimol/B1: 1.969	Sterimol/B2: 2.37336	Sterimol/B3: 2.37673
Sterimol/B4: 8.18363	Sterimol/L: 16.2266

Surface and Volume Properties
Accessible surface: 523.008	Positive charged surface: 339.878	Negative charged surface: 172.058	Volume: 279.375
Hydrophobic surface: 464.099	Hydrophilic surface: 58.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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.