MMsINC Database Search


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MMsINC code: MMs00411935

Type: Neutral
Formula: C₂₁H₁₈N₆O

SMILES:

Oc1ccc(cc1)\C=N/Nc1ncnc(-n2nc(cc2-c2ccccc2)C)c1

InChI:

InChI=1/C21H18N6O/c1-15-11-19(17-5-3-2-4-6-17)27(26-15)21-12-20(22-14-23-21)25-24-13-16-7-9-18(28)10-8-16/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)=144.381 kcal/mol

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

Topological Properties
Globularity: 0.0174732	Sterimol/B1: 1.969	Sterimol/B2: 2.5845	Sterimol/B3: 3.3018
Sterimol/B4: 9.5336	Sterimol/L: 18.3362

Surface and Volume Properties
Accessible surface: 644.068	Positive charged surface: 395.422	Negative charged surface: 248.646	Volume: 353.25
Hydrophobic surface: 476.919	Hydrophilic surface: 167.149

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.