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MMsINC code: MMs01749314

Type: Tautomer
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N\N=C/c1ccc(cc1)C(C)C)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C18H18N4O/c1-12(2)14-5-3-13(4-6-14)10-21-22-18(23)15-7-8-16-17(9-15)20-11-19-16/h3-12H,1-2H3,(H,19,20)(H,22,23)/b21-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.673 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -5.46221	SlogP: 3.4502	Reactive groups: 0

Topological Properties
Globularity: 0.0394955	Sterimol/B1: 2.4671	Sterimol/B2: 3.24272	Sterimol/B3: 4.23111
Sterimol/B4: 6.9368	Sterimol/L: 16.3545

Surface and Volume Properties
Accessible surface: 564.786	Positive charged surface: 362.363	Negative charged surface: 202.423	Volume: 302.375
Hydrophobic surface: 388.76	Hydrophilic surface: 176.026

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01749313
IBS-ZINC00535534