MMsINC Database Search


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MMsINC code: MMs01023399

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)Nc1nc(ccc1)C)C

InChI:

InChI=1/C20H18N4O2/c1-12-7-6-10-16(21-12)22-19(25)14-11-23(2)20(26)18-17(14)13-8-4-5-9-15(13)24(18)3/h4-11H,1-3H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5165 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.52935	SlogP: 3.30612	Reactive groups: 0

Topological Properties
Globularity: 0.00974979	Sterimol/B1: 2.55932	Sterimol/B2: 2.83721	Sterimol/B3: 5.49342
Sterimol/B4: 6.94012	Sterimol/L: 16.5476

Surface and Volume Properties
Accessible surface: 586.235	Positive charged surface: 374.62	Negative charged surface: 206.873	Volume: 327
Hydrophobic surface: 500.64	Hydrophilic surface: 85.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.