MMsINC Database Search


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MMsINC code: MMs02700591

Type: Neutral
Formula: C₁₇H₁₆N₄O₄

SMILES:

O(C)c1ccccc1C(=O)NC(=O)Nc1nc2c(cn1)C(=O)CCC2

InChI:

InChI=1/C17H16N4O4/c1-25-14-8-3-2-5-10(14)15(23)20-17(24)21-16-18-9-11-12(19-16)6-4-7-13(11)22/h2-3,5,8-9H,4,6-7H2,1H3,(H2,18,19,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1676 kcal/mol

Physical Properties
Molecular Weight: 340.339 g/mol	logS: -3.86377	SlogP: 1.96607	Reactive groups: 0

Topological Properties
Globularity: 0.00720792	Sterimol/B1: 2.54957	Sterimol/B2: 2.89528	Sterimol/B3: 2.97067
Sterimol/B4: 7.43407	Sterimol/L: 18.3549

Surface and Volume Properties
Accessible surface: 586.205	Positive charged surface: 409.522	Negative charged surface: 176.683	Volume: 303.5
Hydrophobic surface: 424.593	Hydrophilic surface: 161.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.