MMsINC Database Search


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MMsINC code: MMs03411197

Type: Neutral
Formula: C₂₁H₁₈N₆O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)-c1c2c([nH]c1)ccnc2)C

InChI:

InChI=1/C21H18N6O/c1-3-27-19-13(5-4-9-23-19)21(28)26(2)18-7-6-17(25-20(18)27)15-12-24-16-8-10-22-11-14(15)16/h4-12,24H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.69 kcal/mol

Physical Properties
Molecular Weight: 370.416 g/mol	logS: -3.21504	SlogP: 3.7679	Reactive groups: 0

Topological Properties
Globularity: 0.158784	Sterimol/B1: 2.46005	Sterimol/B2: 4.7999	Sterimol/B3: 6.0659
Sterimol/B4: 7.28451	Sterimol/L: 15.0349

Surface and Volume Properties
Accessible surface: 592.514	Positive charged surface: 398.065	Negative charged surface: 188.975	Volume: 347.75
Hydrophobic surface: 454.598	Hydrophilic surface: 137.916

Pharmacophoric Properties
Hydrogen bond donors: 1	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.