MMsINC Database Search


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MMsINC code: MMs02638754

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

O=C1N(C=Cc2c1cccc2)CC(=O)NCC(=O)Nc1ncccc1

InChI:

InChI=1/C18H16N4O3/c23-16(21-15-7-3-4-9-19-15)11-20-17(24)12-22-10-8-13-5-1-2-6-14(13)18(22)25/h1-10H,11-12H2,(H,20,24)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0609 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -3.04211	SlogP: 1.263	Reactive groups: 0

Topological Properties
Globularity: 0.0406852	Sterimol/B1: 2.97145	Sterimol/B2: 3.22009	Sterimol/B3: 3.97719
Sterimol/B4: 4.91986	Sterimol/L: 20.4573

Surface and Volume Properties
Accessible surface: 608.079	Positive charged surface: 377.224	Negative charged surface: 230.855	Volume: 311.125
Hydrophobic surface: 458.908	Hydrophilic surface: 149.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.