MMsINC Database Search


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MMsINC code: MMs02131056

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc(ncc1)C)Nc1ccccc1

InChI:

InChI=1/C18H16N4O/c1-13-19-11-10-17(20-13)14-6-5-9-16(12-14)22-18(23)21-15-7-3-2-4-8-15/h2-12H,1H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7067 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.54238	SlogP: 4.09602	Reactive groups: 0

Topological Properties
Globularity: 0.0597393	Sterimol/B1: 2.19497	Sterimol/B2: 2.65288	Sterimol/B3: 4.81343
Sterimol/B4: 9.69048	Sterimol/L: 15.7241

Surface and Volume Properties
Accessible surface: 567.785	Positive charged surface: 347.156	Negative charged surface: 215.627	Volume: 295.375
Hydrophobic surface: 474.622	Hydrophilic surface: 93.163

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.