MMsINC Database Search


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MMsINC code: MMs03145686

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

[nH]1c2cccnc2nc1\C=C\c1ccccc1

InChI:

InChI=1/C14H11N3/c1-2-5-11(6-3-1)8-9-13-16-12-7-4-10-15-14(12)17-13/h1-10H,(H,15,16,17)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.71 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -3.8626	SlogP: 3.1283	Reactive groups: 0

Topological Properties
Globularity: 9.89887e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09909	Sterimol/B3: 3.56555
Sterimol/B4: 4.03263	Sterimol/L: 16.0682

Surface and Volume Properties
Accessible surface: 456.936	Positive charged surface: 259.365	Negative charged surface: 197.572	Volume: 223.25
Hydrophobic surface: 391.2	Hydrophilic surface: 65.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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.