MMsINC Database Search


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MMsINC code: MMs02920167

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(N\N=C\c1ccc(cc1)C(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N3O/c1-13(2)15-9-7-14(8-10-15)11-21-22-19(23)17-12-20-18-6-4-3-5-16(17)18/h3-13,20H,1-2H3,(H,22,23)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7618 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.33241	SlogP: 4.0552	Reactive groups: 0

Topological Properties
Globularity: 0.0157966	Sterimol/B1: 2.37293	Sterimol/B2: 3.80423	Sterimol/B3: 4.875
Sterimol/B4: 5.56401	Sterimol/L: 19.2183

Surface and Volume Properties
Accessible surface: 587.776	Positive charged surface: 346.651	Negative charged surface: 235.212	Volume: 311
Hydrophobic surface: 429.135	Hydrophilic surface: 158.641

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.