MMsINC Database Search


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MMsINC code: MMs00540976

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\C1=Nc2c(cccc2)C(=O)N1C)C

InChI:

InChI=1/C19H15N3O2/c1-21-16-10-6-4-7-12(16)14(19(21)24)11-17-20-15-9-5-3-8-13(15)18(23)22(17)2/h3-11H,1-2H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.446 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.61371	SlogP: 2.8622	Reactive groups: 0

Topological Properties
Globularity: 0.00901882	Sterimol/B1: 2.04818	Sterimol/B2: 2.52993	Sterimol/B3: 2.61766
Sterimol/B4: 8.49401	Sterimol/L: 15.9209

Surface and Volume Properties
Accessible surface: 537.202	Positive charged surface: 348.351	Negative charged surface: 188.851	Volume: 300.875
Hydrophobic surface: 471.78	Hydrophilic surface: 65.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.