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MMsINC code: MMs00411940

Type: Neutral
Formula: C₂₁H₁₈N₆O

SMILES:

Oc1ccccc1\C=N\Nc1ncnc(-n2nc(cc2-c2ccccc2)C)c1

InChI:

InChI=1/C21H18N6O/c1-15-11-18(16-7-3-2-4-8-16)27(26-15)21-12-20(22-14-23-21)25-24-13-17-9-5-6-10-19(17)28/h2-14,28H,1H3,(H,22,23,25)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.154 kcal/mol

Physical Properties
Molecular Weight: 370.416 g/mol	logS: -5.03282	SlogP: 3.78932	Reactive groups: 0

Topological Properties
Globularity: 0.0133581	Sterimol/B1: 2.27065	Sterimol/B2: 2.878	Sterimol/B3: 3.11201
Sterimol/B4: 10.2575	Sterimol/L: 18.4396

Surface and Volume Properties
Accessible surface: 651.563	Positive charged surface: 406.386	Negative charged surface: 245.178	Volume: 353.75
Hydrophobic surface: 508.748	Hydrophilic surface: 142.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.