MMsINC Database Search


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MMsINC code: MMs00998852

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

o1c(ccc1C)-c1c(-c2ccccc2)c(nc(N)c1C#N)C

InChI:

InChI=1/C18H15N3O/c1-11-8-9-15(22-11)17-14(10-19)18(20)21-12(2)16(17)13-6-4-3-5-7-13/h3-9H,1-2H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6847 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -5.5568	SlogP: 4.07932	Reactive groups: 0

Topological Properties
Globularity: 0.139894	Sterimol/B1: 2.56618	Sterimol/B2: 4.22684	Sterimol/B3: 4.50211
Sterimol/B4: 7.47005	Sterimol/L: 12.5832

Surface and Volume Properties
Accessible surface: 519.288	Positive charged surface: 313.691	Negative charged surface: 204.191	Volume: 286.625
Hydrophobic surface: 377.633	Hydrophilic surface: 141.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.