MMsINC Database Search


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MMsINC code: MMs02230697

Type: Neutral
Formula: C₁₅H₁₁N₃O₂

SMILES:

O=C1N(C(=O)c2ccccc2)C(=Nc2c1cccc2)N

InChI:

InChI=1/C15H11N3O2/c16-15-17-12-9-5-4-8-11(12)14(20)18(15)13(19)10-6-2-1-3-7-10/h1-9H,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9591 kcal/mol

Physical Properties
Molecular Weight: 265.272 g/mol	logS: -4.18788	SlogP: 1.929	Reactive groups: 0

Topological Properties
Globularity: 0.045681	Sterimol/B1: 2.16441	Sterimol/B2: 2.80168	Sterimol/B3: 3.85488
Sterimol/B4: 6.72503	Sterimol/L: 14.352

Surface and Volume Properties
Accessible surface: 462.737	Positive charged surface: 251.605	Negative charged surface: 211.133	Volume: 240.75
Hydrophobic surface: 338.896	Hydrophilic surface: 123.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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.