MMsINC Database Search


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MMsINC code: MMs00491434

Type: Neutral
Formula: C₁₅H₁₁N₃O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\c1ccc(cc1)C#N

InChI:

InChI=1/C15H11N3O2/c16-9-11-5-7-12(8-6-11)10-17-18-15(20)13-3-1-2-4-14(13)19/h1-8,10,19H,(H,18,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5788 kcal/mol

Physical Properties
Molecular Weight: 265.272 g/mol	logS: -3.52713	SlogP: 2.02778	Reactive groups: 0

Topological Properties
Globularity: 0.00108311	Sterimol/B1: 2.14347	Sterimol/B2: 2.19261	Sterimol/B3: 2.53117
Sterimol/B4: 5.79122	Sterimol/L: 18.3466

Surface and Volume Properties
Accessible surface: 516.265	Positive charged surface: 276.442	Negative charged surface: 239.823	Volume: 251.25
Hydrophobic surface: 325.116	Hydrophilic surface: 191.149

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.