MMsINC Database Search


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MMsINC code: MMs01120041

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(CC(=O)N\N=C/c1c2c([nH]c1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H17N3O2/c25-21(14-26-18-10-9-15-5-1-2-6-16(15)11-18)24-23-13-17-12-22-20-8-4-3-7-19(17)20/h1-13,22H,14H2,(H,24,25)/b23-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.62 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.78275	SlogP: 3.8502	Reactive groups: 0

Topological Properties
Globularity: 0.0085619	Sterimol/B1: 2.64655	Sterimol/B2: 3.13477	Sterimol/B3: 3.28539
Sterimol/B4: 6.15534	Sterimol/L: 20.5243

Surface and Volume Properties
Accessible surface: 617.477	Positive charged surface: 331.034	Negative charged surface: 270.421	Volume: 328.875
Hydrophobic surface: 480.516	Hydrophilic surface: 136.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.