MMsINC Database Search


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MMsINC code: MMs02613793

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O(C)c1ccc(-n2ncc(c2)-c2ccncc2)cc1

InChI:

InChI=1/C15H13N3O/c1-19-15-4-2-14(3-5-15)18-11-13(10-17-18)12-6-8-16-9-7-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2044 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -2.75741	SlogP: 2.9429	Reactive groups: 0

Topological Properties
Globularity: 0.00304551	Sterimol/B1: 2.37442	Sterimol/B2: 2.37568	Sterimol/B3: 3.43954
Sterimol/B4: 5.52241	Sterimol/L: 16.7884

Surface and Volume Properties
Accessible surface: 487.338	Positive charged surface: 320.801	Negative charged surface: 166.537	Volume: 248.25
Hydrophobic surface: 432.123	Hydrophilic surface: 55.215

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.