MMsINC Database Search


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MMsINC code: MMs00362546

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O(C)c1cccc(\C=N\Nc2ncc(cn2)-c2ccccc2)c1O

InChI:

InChI=1/C18H16N4O2/c1-24-16-9-5-8-14(17(16)23)12-21-22-18-19-10-15(11-20-18)13-6-3-2-4-7-13/h2-12,23H,1H3,(H,19,20,22)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.496 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.62632	SlogP: 3.3038	Reactive groups: 0

Topological Properties
Globularity: 0.00236015	Sterimol/B1: 2.37402	Sterimol/B2: 2.37508	Sterimol/B3: 2.55689
Sterimol/B4: 7.60283	Sterimol/L: 18.3029

Surface and Volume Properties
Accessible surface: 591.904	Positive charged surface: 399.294	Negative charged surface: 180.67	Volume: 308.875
Hydrophobic surface: 475.445	Hydrophilic surface: 116.459

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.