MMsINC Database Search


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MMsINC code: MMs01743320

Type: Neutral
Formula: C₂₃H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1Nc1c2c(ccc1)cccc2)-c1ccncc1

InChI:

InChI=1/C23H16N4/c1-2-8-18-16(6-1)7-5-11-20(18)26-23-19-9-3-4-10-21(19)25-22(27-23)17-12-14-24-15-13-17/h1-15H,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.01 kcal/mol

Physical Properties
Molecular Weight: 348.409 g/mol	logS: -7.3714	SlogP: 5.5886	Reactive groups: 0

Topological Properties
Globularity: 0.032426	Sterimol/B1: 2.24809	Sterimol/B2: 4.03046	Sterimol/B3: 6.66739
Sterimol/B4: 6.76689	Sterimol/L: 15.3954

Surface and Volume Properties
Accessible surface: 588.697	Positive charged surface: 334.648	Negative charged surface: 232.536	Volume: 338.875
Hydrophobic surface: 538.494	Hydrophilic surface: 50.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.