MMsINC Database Search


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MMsINC code: MMs03687207

Type: Neutral
Formula: C₁₆H₁₂N₄O₃

SMILES:

O=C1N(C(=O)c2ncncc12)c1ccc(cc1)C(=O)NCC=C

InChI:

InChI=1/C16H12N4O3/c1-2-7-18-14(21)10-3-5-11(6-4-10)20-15(22)12-8-17-9-19-13(12)16(20)23/h2-6,8-9H,1,7H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3785 kcal/mol

Physical Properties
Molecular Weight: 308.297 g/mol	logS: -3.45673	SlogP: 1.193	Reactive groups: 0

Topological Properties
Globularity: 0.00798614	Sterimol/B1: 2.27286	Sterimol/B2: 3.0961	Sterimol/B3: 3.1786
Sterimol/B4: 5.69086	Sterimol/L: 18.6365

Surface and Volume Properties
Accessible surface: 533.767	Positive charged surface: 314.832	Negative charged surface: 218.935	Volume: 275.125
Hydrophobic surface: 280.474	Hydrophilic surface: 253.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.