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MMsINC code: MMs01738896

Type: Tautomer
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N\N=C/c1ccc(N(C)C)cc1)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C18H18N4O/c1-22(2)15-8-6-13(7-9-15)12-20-21-18(23)16-5-3-4-14-10-11-19-17(14)16/h3-12,19H,1-2H3,(H,21,23)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.758 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.75546	SlogP: 2.9978	Reactive groups: 0

Topological Properties
Globularity: 0.0326421	Sterimol/B1: 2.28278	Sterimol/B2: 2.51324	Sterimol/B3: 4.03031
Sterimol/B4: 8.12066	Sterimol/L: 16.7159

Surface and Volume Properties
Accessible surface: 558.613	Positive charged surface: 362.822	Negative charged surface: 189.547	Volume: 304.625
Hydrophobic surface: 439.078	Hydrophilic surface: 119.535

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

search links for this molecule:

Parent related molecule:

MMs01738895
IBS-ZINC00493481