MMsINC Database Search


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MMsINC code: MMs03254897

Type: Neutral
Formula: C₁₉H₁₄N₄O₂

SMILES:

O=C1N\C(\c2c1cccc2)=C(\C#N)/c1nc2c(n1CCO)cccc2

InChI:

InChI=1/C19H14N4O2/c20-11-14(17-12-5-1-2-6-13(12)19(25)22-17)18-21-15-7-3-4-8-16(15)23(18)9-10-24/h1-8,24H,9-10H2,(H,22,25)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3568 kcal/mol

Physical Properties
Molecular Weight: 330.347 g/mol	logS: -4.32263	SlogP: 2.43028	Reactive groups: 0

Topological Properties
Globularity: 0.195692	Sterimol/B1: 2.36222	Sterimol/B2: 2.69853	Sterimol/B3: 5.39264
Sterimol/B4: 8.27943	Sterimol/L: 13.6487

Surface and Volume Properties
Accessible surface: 556.111	Positive charged surface: 302.548	Negative charged surface: 253.563	Volume: 306.5
Hydrophobic surface: 349.228	Hydrophilic surface: 206.883

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.