MMsINC Database Search


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MMsINC code: MMs00354517

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

Oc1ccccc1\C=N\Nc1nc(nc(c1)-c1ccccc1)C

InChI:

InChI=1/C18H16N4O/c1-13-20-16(14-7-3-2-4-8-14)11-18(21-13)22-19-12-15-9-5-6-10-17(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)=84.7349 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.24655	SlogP: 3.60362	Reactive groups: 0

Topological Properties
Globularity: 0.00276873	Sterimol/B1: 1.99686	Sterimol/B2: 2.09395	Sterimol/B3: 2.50803
Sterimol/B4: 8.00272	Sterimol/L: 18.7543

Surface and Volume Properties
Accessible surface: 574.942	Positive charged surface: 348.051	Negative charged surface: 221.3	Volume: 299.75
Hydrophobic surface: 466.033	Hydrophilic surface: 108.909

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.