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MMsINC code: MMs01749468

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O(Cc1ccccc1)c1c2nc(ccc2ccc1)\C=N\NC(=O)N

InChI:

InChI=1/C18H16N4O2/c19-18(23)22-20-11-15-10-9-14-7-4-8-16(17(14)21-15)24-12-13-5-2-1-3-6-13/h1-11H,12H2,(H3,19,22,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5444 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.2772	SlogP: 3.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0626814	Sterimol/B1: 3.61705	Sterimol/B2: 3.62008	Sterimol/B3: 6.51945
Sterimol/B4: 7.80591	Sterimol/L: 14.4111

Surface and Volume Properties
Accessible surface: 580.926	Positive charged surface: 345.932	Negative charged surface: 229.596	Volume: 304.875
Hydrophobic surface: 398.095	Hydrophilic surface: 182.831

Pharmacophoric Properties
Hydrogen bond donors: 2	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.