MMsINC Database Search


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MMsINC code: MMs02868851

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C(NC(=O)C(=O)Nc1ccc(cc1)C)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C17H18N4O3/c1-10-6-8-11(9-7-10)18-16(23)17(24)19-15(22)14-12-4-2-3-5-13(12)20-21-14/h6-9H,2-5H2,1H3,(H,18,23)(H,20,21)(H,19,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7591 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -4.06644	SlogP: 1.49196	Reactive groups: 0

Topological Properties
Globularity: 0.0132381	Sterimol/B1: 2.88646	Sterimol/B2: 3.09426	Sterimol/B3: 3.54547
Sterimol/B4: 4.75462	Sterimol/L: 20.0622

Surface and Volume Properties
Accessible surface: 586.416	Positive charged surface: 388.543	Negative charged surface: 197.873	Volume: 300.25
Hydrophobic surface: 393.181	Hydrophilic surface: 193.235

Pharmacophoric Properties
Hydrogen bond donors: 4	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.