MMsINC Database Search


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MMsINC code: MMs03962588

Type: Neutral
Formula: C₁₇H₁₃N₃

SMILES:

[nH]1c2c(nc1/C(=C/c1ccccc1)/C#N)cc(cc2)C

InChI:

InChI=1/C17H13N3/c1-12-7-8-15-16(9-12)20-17(19-15)14(11-18)10-13-5-3-2-4-6-13/h2-10H,1H3,(H,19,20)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2286 kcal/mol

Physical Properties
Molecular Weight: 259.312 g/mol	logS: -4.74456	SlogP: 3.9355	Reactive groups: 0

Topological Properties
Globularity: 0.0621301	Sterimol/B1: 2.68516	Sterimol/B2: 3.64708	Sterimol/B3: 3.81499
Sterimol/B4: 8.38611	Sterimol/L: 12.2449

Surface and Volume Properties
Accessible surface: 490.566	Positive charged surface: 275.114	Negative charged surface: 215.452	Volume: 260.875
Hydrophobic surface: 394.095	Hydrophilic surface: 96.471

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.