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MMsINC code: MMs02811196

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C21H18N4O/c1-13-7-8-20-17(9-13)18(10-14(2)24-20)21(26)25-23-12-15-11-22-19-6-4-3-5-16(15)19/h3-12,22H,1-2H3,(H,25,26)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.088 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.2039	SlogP: 4.09684	Reactive groups: 0

Topological Properties
Globularity: 0.00439647	Sterimol/B1: 2.03556	Sterimol/B2: 2.37559	Sterimol/B3: 2.52236
Sterimol/B4: 9.90048	Sterimol/L: 17.285

Surface and Volume Properties
Accessible surface: 621.245	Positive charged surface: 358.972	Negative charged surface: 252.15	Volume: 334.125
Hydrophobic surface: 493.53	Hydrophilic surface: 127.715

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.