MMsINC Database Search


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MMsINC code: MMs01742817

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C(N\N=C/1\Nc2c3c\1cccc3ccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H15N3O/c1-12-8-10-14(11-9-12)19(23)22-21-18-15-6-2-4-13-5-3-7-16(20-18)17(13)15/h2-11H,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.897 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -6.20833	SlogP: 3.66532	Reactive groups: 0

Topological Properties
Globularity: 0.00341848	Sterimol/B1: 2.38276	Sterimol/B2: 2.51572	Sterimol/B3: 3.56501
Sterimol/B4: 6.15459	Sterimol/L: 17.4978

Surface and Volume Properties
Accessible surface: 534.963	Positive charged surface: 289.326	Negative charged surface: 236.355	Volume: 291.625
Hydrophobic surface: 433.309	Hydrophilic surface: 101.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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.