MMsINC Database Search


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MMsINC code: MMs02428124

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(N(C)c1ccccc1)c1n[nH]c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.258 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.68452	SlogP: 2.8395	Reactive groups: 0

Topological Properties
Globularity: 0.00752614	Sterimol/B1: 2.03314	Sterimol/B2: 2.19876	Sterimol/B3: 2.49114
Sterimol/B4: 6.50624	Sterimol/L: 15.2123

Surface and Volume Properties
Accessible surface: 457.269	Positive charged surface: 273.354	Negative charged surface: 178.314	Volume: 244
Hydrophobic surface: 391.408	Hydrophilic surface: 65.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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.