MMsINC Database Search


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MMsINC code: MMs03252164

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C17H13N3O2/c1-9-7-13-14(8-10(9)2)19-17(18-13)20-15(21)11-5-3-4-6-12(11)16(20)22/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7322 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -5.72787	SlogP: 2.98034	Reactive groups: 0

Topological Properties
Globularity: 0.00467112	Sterimol/B1: 2.1037	Sterimol/B2: 2.51211	Sterimol/B3: 2.59806
Sterimol/B4: 5.39607	Sterimol/L: 16.4418

Surface and Volume Properties
Accessible surface: 513.968	Positive charged surface: 286.45	Negative charged surface: 227.518	Volume: 269.5
Hydrophobic surface: 391.764	Hydrophilic surface: 122.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.