MMsINC Database Search


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MMsINC code: MMs00085233

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(c1ccc(N)cc1)c1cc2nc([nH]c2cc1)-c1ccc(N)cc1

InChI:

InChI=1/C19H16N4O/c20-13-3-1-12(2-4-13)19-22-17-10-9-16(11-18(17)23-19)24-15-7-5-14(21)6-8-15/h1-11H,20-21H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6225 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.71471	SlogP: 4.1866	Reactive groups: 0

Topological Properties
Globularity: 0.0371675	Sterimol/B1: 2.62858	Sterimol/B2: 3.20276	Sterimol/B3: 4.00508
Sterimol/B4: 6.45707	Sterimol/L: 18.1698

Surface and Volume Properties
Accessible surface: 580.328	Positive charged surface: 354.859	Negative charged surface: 225.469	Volume: 301.75
Hydrophobic surface: 422.321	Hydrophilic surface: 158.007

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.