MMsINC Database Search


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MMsINC code: MMs02008176

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)\C=C/c1ccccc1

InChI:

InChI=1/C21H16N4O/c26-20(11-10-16-6-2-1-3-7-16)23-18-9-4-8-17(14-18)19-15-25-13-5-12-22-21(25)24-19/h1-15H,(H,23,26)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.269 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -5.93409	SlogP: 4.3886	Reactive groups: 0

Topological Properties
Globularity: 0.028773	Sterimol/B1: 2.31505	Sterimol/B2: 2.87832	Sterimol/B3: 3.20121
Sterimol/B4: 10.2869	Sterimol/L: 15.4389

Surface and Volume Properties
Accessible surface: 579.603	Positive charged surface: 336.364	Negative charged surface: 243.239	Volume: 326.375
Hydrophobic surface: 470.765	Hydrophilic surface: 108.838

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.