MMsINC Database Search


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MMsINC code: MMs03809031

Type: Neutral
Formula: C₂₀H₁₃N₃O₂

SMILES:

OC1NC(=O)c2c1c1c3c([nH]c1c1[nH]c4c(c12)cccc4)cccc3

InChI:

InChI=1/C20H13N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,19,21-22,24H,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9164 kcal/mol

Physical Properties
Molecular Weight: 327.343 g/mol	logS: -5.60476	SlogP: 3.7854	Reactive groups: 0

Topological Properties
Globularity: 0.00733885	Sterimol/B1: 2.45522	Sterimol/B2: 2.86957	Sterimol/B3: 4.66875
Sterimol/B4: 6.14208	Sterimol/L: 15.5011

Surface and Volume Properties
Accessible surface: 525.029	Positive charged surface: 278.111	Negative charged surface: 225.431	Volume: 295.5
Hydrophobic surface: 377.876	Hydrophilic surface: 147.153

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.