MMsINC Database Search


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MMsINC code: MMs01938727

Type: Neutral
Formula: C₂₃H₁₇N₅O₂

SMILES:

O=C1N2C(=Nc3n(Cc4ccccc4)c(cc13)C(=O)Nc1cccnc1)C=CC=C2

InChI:

InChI=1/C23H17N5O2/c29-22(25-17-9-6-11-24-14-17)19-13-18-21(28(19)15-16-7-2-1-3-8-16)26-20-10-4-5-12-27(20)23(18)30/h1-14H,15H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.341 kcal/mol

Physical Properties
Molecular Weight: 395.422 g/mol	logS: -4.29385	SlogP: 4.0194	Reactive groups: 0

Topological Properties
Globularity: 0.0476647	Sterimol/B1: 2.24483	Sterimol/B2: 2.35189	Sterimol/B3: 4.84487
Sterimol/B4: 8.87567	Sterimol/L: 18.2408

Surface and Volume Properties
Accessible surface: 620.387	Positive charged surface: 342.578	Negative charged surface: 277.809	Volume: 363.875
Hydrophobic surface: 510.036	Hydrophilic surface: 110.351

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.