MMsINC Database Search


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MMsINC code: MMs02111832

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)c2ccc(nc2)-n2nccc2)cc1

InChI:

InChI=1/C17H16N4O2/c1-2-23-15-7-5-14(6-8-15)20-17(22)13-4-9-16(18-12-13)21-11-3-10-19-21/h3-12H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3382 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -2.93949	SlogP: 2.9183	Reactive groups: 0

Topological Properties
Globularity: 0.00991163	Sterimol/B1: 2.58472	Sterimol/B2: 2.87656	Sterimol/B3: 3.38341
Sterimol/B4: 4.70384	Sterimol/L: 20.4242

Surface and Volume Properties
Accessible surface: 580.294	Positive charged surface: 373.869	Negative charged surface: 206.425	Volume: 295.25
Hydrophobic surface: 458.288	Hydrophilic surface: 122.006

Pharmacophoric Properties
Hydrogen bond donors: 1	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.