MMsINC Database Search


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MMsINC code: MMs03011928

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

Oc1ccccc1C(=O)c1cn(nc1)C(=O)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C21H18N4O3/c1-3-24-13(2)23-17-10-14(8-9-18(17)24)21(28)25-12-15(11-22-25)20(27)16-6-4-5-7-19(16)26/h4-12,26H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.323 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -4.21421	SlogP: 3.45262	Reactive groups: 0

Topological Properties
Globularity: 0.0397214	Sterimol/B1: 2.71943	Sterimol/B2: 5.03023	Sterimol/B3: 5.15241
Sterimol/B4: 5.55539	Sterimol/L: 18.4956

Surface and Volume Properties
Accessible surface: 640.232	Positive charged surface: 368.452	Negative charged surface: 271.781	Volume: 349.875
Hydrophobic surface: 455.786	Hydrophilic surface: 184.446

Pharmacophoric Properties
Hydrogen bond donors: 1	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.