MMsINC Database Search


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MMsINC code: MMs02374789

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O(C)c1nc(nc(c1)-c1c2c([nH]c1)cccc2)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H16N4O/c1-26-20-10-19(15-11-22-17-8-4-2-6-13(15)17)24-21(25-20)16-12-23-18-9-5-3-7-14(16)18/h2-12,22-23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8943 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -6.31002	SlogP: 4.7818	Reactive groups: 0

Topological Properties
Globularity: 0.00250007	Sterimol/B1: 2.37378	Sterimol/B2: 2.37661	Sterimol/B3: 2.52169
Sterimol/B4: 9.1575	Sterimol/L: 16.7243

Surface and Volume Properties
Accessible surface: 581.381	Positive charged surface: 322.921	Negative charged surface: 246.528	Volume: 329.25
Hydrophobic surface: 439.643	Hydrophilic surface: 141.738

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