MMsINC Database Search


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MMsINC code: MMs00488884

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)\C=N\c1cc2nc([nH]c2cc1)-c1ccncc1

InChI:

InChI=1/C20H16N4O/c1-25-17-5-2-14(3-6-17)13-22-16-4-7-18-19(12-16)24-20(23-18)15-8-10-21-11-9-15/h2-13H,1H3,(H,23,24)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.388 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.20722	SlogP: 4.3841	Reactive groups: 0

Topological Properties
Globularity: 0.01266	Sterimol/B1: 2.53804	Sterimol/B2: 3.12418	Sterimol/B3: 3.40999
Sterimol/B4: 6.20685	Sterimol/L: 21.1135

Surface and Volume Properties
Accessible surface: 613.115	Positive charged surface: 412.632	Negative charged surface: 200.483	Volume: 321.25
Hydrophobic surface: 534.553	Hydrophilic surface: 78.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.