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MMsINC code: MMs01800374

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O=C/1N(NC(=C)\C\1=C\Nc1c2nc(ccc2ccc1)C)c1ccccc1

InChI:

InChI=1/C21H18N4O/c1-14-11-12-16-7-6-10-19(20(16)23-14)22-13-18-15(2)24-25(21(18)26)17-8-4-3-5-9-17/h3-13,22,24H,2H2,1H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.363 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -4.66378	SlogP: 3.90412	Reactive groups: 1

Topological Properties
Globularity: 0.00211085	Sterimol/B1: 2.09979	Sterimol/B2: 2.15078	Sterimol/B3: 2.51174
Sterimol/B4: 9.85693	Sterimol/L: 17.1632

Surface and Volume Properties
Accessible surface: 610.469	Positive charged surface: 333.167	Negative charged surface: 271.71	Volume: 337
Hydrophobic surface: 513.343	Hydrophilic surface: 97.126

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: 1

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Ions/Tautomers related molecules: no related molecules available.