MMsINC Database Search


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MMsINC code: MMs01910326

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O=C1N(CC=C)C(=O)NC(=O)C1C1NCCc2c1cccc2

InChI:

InChI=1/C16H17N3O3/c1-2-9-19-15(21)12(14(20)18-16(19)22)13-11-6-4-3-5-10(11)7-8-17-13/h2-6,12-13,17H,1,7-9H2,(H,18,20,22)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.303 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.39322	SlogP: 0.84947	Reactive groups: 0

Topological Properties
Globularity: 0.256786	Sterimol/B1: 2.16439	Sterimol/B2: 3.448	Sterimol/B3: 4.62266
Sterimol/B4: 7.52383	Sterimol/L: 11.6014

Surface and Volume Properties
Accessible surface: 503.763	Positive charged surface: 319.882	Negative charged surface: 183.881	Volume: 274.125
Hydrophobic surface: 321.753	Hydrophilic surface: 182.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.