MMsINC Database Search


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MMsINC code: MMs00354711

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

Oc1ccccc1-c1nc(cc(n1)N\N=C/c1ccccc1)C

InChI:

InChI=1/C18H16N4O/c1-13-11-17(22-19-12-14-7-3-2-4-8-14)21-18(20-13)15-9-5-6-10-16(15)23/h2-12,23H,1H3,(H,20,21,22)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.1 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.85813	SlogP: 3.60362	Reactive groups: 0

Topological Properties
Globularity: 0.0211778	Sterimol/B1: 1.969	Sterimol/B2: 2.50316	Sterimol/B3: 3.33611
Sterimol/B4: 9.20849	Sterimol/L: 16.8795

Surface and Volume Properties
Accessible surface: 565.525	Positive charged surface: 346.68	Negative charged surface: 213.339	Volume: 297.875
Hydrophobic surface: 472.762	Hydrophilic surface: 92.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.