MMsINC Database Search


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MMsINC code: MMs01004920

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(C)c1ccccc1-c1n[nH]c(c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C17H16N4O2/c1-23-16-7-3-2-6-13(16)14-9-15(21-20-14)17(22)19-11-12-5-4-8-18-10-12/h2-10H,11H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7189 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.07529	SlogP: 2.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0256787	Sterimol/B1: 2.41029	Sterimol/B2: 3.57005	Sterimol/B3: 3.66632
Sterimol/B4: 7.41407	Sterimol/L: 18.0376

Surface and Volume Properties
Accessible surface: 574.686	Positive charged surface: 392.128	Negative charged surface: 182.558	Volume: 294.5
Hydrophobic surface: 445.264	Hydrophilic surface: 129.422

Pharmacophoric Properties
Hydrogen bond donors: 3	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.