MMsINC Database Search


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MMsINC code: MMs01884423

Type: Neutral
Formula: C₂₃H₁₂N₆O

SMILES:

O(c1cc(C#N)c(cc1-n1nnc2c1cccc2)C#N)c1c2ncccc2ccc1

InChI:

InChI=1/C23H12N6O/c24-13-16-11-20(29-19-8-2-1-7-18(19)27-28-29)22(12-17(16)14-25)30-21-9-3-5-15-6-4-10-26-23(15)21/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.085 kcal/mol

Physical Properties
Molecular Weight: 388.39 g/mol	logS: -5.94764	SlogP: 4.50437	Reactive groups: 0

Topological Properties
Globularity: 0.146164	Sterimol/B1: 3.23304	Sterimol/B2: 4.81419	Sterimol/B3: 5.15176
Sterimol/B4: 8.97758	Sterimol/L: 16.1385

Surface and Volume Properties
Accessible surface: 639.752	Positive charged surface: 318.331	Negative charged surface: 317.109	Volume: 356
Hydrophobic surface: 436.785	Hydrophilic surface: 202.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.