MMsINC Database Search


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MMsINC code: MMs03411286

Type: Neutral
Formula: C₂₁H₁₈N₆O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)-c1c2cccnc2[nH]c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.97 kcal/mol

Physical Properties
Molecular Weight: 370.416 g/mol	logS: -4.92466	SlogP: 3.7679	Reactive groups: 0

Topological Properties
Globularity: 0.168572	Sterimol/B1: 2.44542	Sterimol/B2: 4.68203	Sterimol/B3: 6.12794
Sterimol/B4: 7.30193	Sterimol/L: 14.5182

Surface and Volume Properties
Accessible surface: 590.158	Positive charged surface: 393.501	Negative charged surface: 191.201	Volume: 348.25
Hydrophobic surface: 451.089	Hydrophilic surface: 139.069

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.