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MMsINC code: MMs01738895

Type: Neutral
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)=97.5567 kcal/mol

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

Topological Properties
Globularity: 0.0028769	Sterimol/B1: 2.37615	Sterimol/B2: 2.51916	Sterimol/B3: 4.09456
Sterimol/B4: 5.50965	Sterimol/L: 19.3647

Surface and Volume Properties
Accessible surface: 582.877	Positive charged surface: 375.398	Negative charged surface: 201.094	Volume: 304.125
Hydrophobic surface: 473.027	Hydrophilic surface: 109.85

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

MMs01738896
IBS-ZINC00493481