MMsINC Database Search


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MMsINC code: MMs00445837

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C1N(c2c(-c3n(nc(c13)C)-c1ccccc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.57 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.46586	SlogP: 3.43772	Reactive groups: 0

Topological Properties
Globularity: 0.0549363	Sterimol/B1: 2.19359	Sterimol/B2: 2.95172	Sterimol/B3: 3.27456
Sterimol/B4: 10.1565	Sterimol/L: 13.6577

Surface and Volume Properties
Accessible surface: 506.471	Positive charged surface: 305.266	Negative charged surface: 201.205	Volume: 279.75
Hydrophobic surface: 457.399	Hydrophilic surface: 49.072

Pharmacophoric Properties
Hydrogen bond donors: 0	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.