MMsINC Database Search


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MMsINC code: MMs01899902

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

o1cccc1-c1cc(nc(N)c1C#N)-c1ccc(cc1)C

InChI:

InChI=1/C17H13N3O/c1-11-4-6-12(7-5-11)15-9-13(16-3-2-8-21-16)14(10-18)17(19)20-15/h2-9H,1H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6704 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -5.37274	SlogP: 3.7709	Reactive groups: 0

Topological Properties
Globularity: 0.0169641	Sterimol/B1: 2.80506	Sterimol/B2: 2.90906	Sterimol/B3: 4.16507
Sterimol/B4: 6.5922	Sterimol/L: 15.2921

Surface and Volume Properties
Accessible surface: 518.405	Positive charged surface: 272.317	Negative charged surface: 240.778	Volume: 269.375
Hydrophobic surface: 371.46	Hydrophilic surface: 146.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.