MMsINC Database Search


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MMsINC code: MMs00505098

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(Cc1nc2c(n1Cc1ncccc1)cccc2)c1ccccc1

InChI:

InChI=1/C20H17N3O/c1-2-9-17(10-3-1)24-15-20-22-18-11-4-5-12-19(18)23(20)14-16-8-6-7-13-21-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3997 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.01137	SlogP: 4.5914	Reactive groups: 0

Topological Properties
Globularity: 0.114887	Sterimol/B1: 3.50001	Sterimol/B2: 3.77258	Sterimol/B3: 4.25227
Sterimol/B4: 7.19682	Sterimol/L: 15.7597

Surface and Volume Properties
Accessible surface: 561.356	Positive charged surface: 331.046	Negative charged surface: 230.31	Volume: 314
Hydrophobic surface: 514.966	Hydrophilic surface: 46.39

Pharmacophoric Properties
Hydrogen bond donors: 0	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.