MMsINC Database Search


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MMsINC code: MMs02368040

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(Nc1nc(NC(c2ccccc2)c2ccccc2)c2nc[nH]c2n1)C

InChI:

InChI=1/C20H18N6O/c1-13(27)23-20-25-18-17(21-12-22-18)19(26-20)24-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12,16H,1H3,(H3,21,22,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6123 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -5.92665	SlogP: 3.6083	Reactive groups: 0

Topological Properties
Globularity: 0.232323	Sterimol/B1: 3.49384	Sterimol/B2: 3.77065	Sterimol/B3: 6.8663
Sterimol/B4: 8.87909	Sterimol/L: 15.9217

Surface and Volume Properties
Accessible surface: 624.452	Positive charged surface: 404.132	Negative charged surface: 220.32	Volume: 342
Hydrophobic surface: 493.806	Hydrophilic surface: 130.646

Pharmacophoric Properties
Hydrogen bond donors: 5	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.