MMsINC Database Search


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MMsINC code: MMs02391408

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

Oc1ccccc1\C=N/NC(=O)c1cccnc1

InChI:

InChI=1/C13H11N3O2/c17-12-6-2-1-4-10(12)9-15-16-13(18)11-5-3-7-14-8-11/h1-9,17H,(H,16,18)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.543 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -1.91806	SlogP: 1.5511	Reactive groups: 0

Topological Properties
Globularity: 0.0322137	Sterimol/B1: 2.097	Sterimol/B2: 2.90124	Sterimol/B3: 3.70536
Sterimol/B4: 6.08072	Sterimol/L: 13.8295

Surface and Volume Properties
Accessible surface: 452.982	Positive charged surface: 284.044	Negative charged surface: 168.938	Volume: 223.75
Hydrophobic surface: 311.274	Hydrophilic surface: 141.708

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.