MMsINC Database Search


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MMsINC code: MMs02050942

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

Oc1ccc(cc1)/C(=N\Nc1ncnc2c1cccc2)/C

InChI:

InChI=1/C16H14N4O/c1-11(12-6-8-13(21)9-7-12)19-20-16-14-4-2-3-5-15(14)17-10-18-16/h2-10,21H,1H3,(H,17,18,20)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4951 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -4.01192	SlogP: 3.1715	Reactive groups: 0

Topological Properties
Globularity: 0.0038779	Sterimol/B1: 2.01156	Sterimol/B2: 2.15849	Sterimol/B3: 2.50741
Sterimol/B4: 7.5248	Sterimol/L: 16.9617

Surface and Volume Properties
Accessible surface: 519.715	Positive charged surface: 307.802	Negative charged surface: 206.595	Volume: 266.875
Hydrophobic surface: 377.107	Hydrophilic surface: 142.608

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.