MMsINC Database Search


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MMsINC code: MMs00861553

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

o1nc(c2c1cccc2)CC(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C15H13N3O2/c1-10-6-7-14(16-9-10)17-15(19)8-12-11-4-2-3-5-13(11)20-18-12/h2-7,9H,8H2,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8237 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.27588	SlogP: 2.71239	Reactive groups: 0

Topological Properties
Globularity: 0.0698734	Sterimol/B1: 2.18895	Sterimol/B2: 3.96367	Sterimol/B3: 4.25181
Sterimol/B4: 5.84063	Sterimol/L: 15.8259

Surface and Volume Properties
Accessible surface: 508.543	Positive charged surface: 306.001	Negative charged surface: 198.891	Volume: 253.5
Hydrophobic surface: 427.681	Hydrophilic surface: 80.862

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.