MMsINC Database Search


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MMsINC code: MMs02897548

Type: Neutral
Formula: C₁₄H₁₀N₄

SMILES:

n1c2c(cccc2)c(NC=C(C#N)C#N)cc1C

InChI:

InChI=1/C14H10N4/c1-10-6-14(17-9-11(7-15)8-16)12-4-2-3-5-13(12)18-10/h2-6,9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2984 kcal/mol

Physical Properties
Molecular Weight: 234.262 g/mol	logS: -3.12017	SlogP: 2.88619	Reactive groups: 0

Topological Properties
Globularity: 0.00734378	Sterimol/B1: 1.969	Sterimol/B2: 2.0982	Sterimol/B3: 2.51196
Sterimol/B4: 8.83671	Sterimol/L: 13.8547

Surface and Volume Properties
Accessible surface: 466.222	Positive charged surface: 230.893	Negative charged surface: 229.737	Volume: 232.5
Hydrophobic surface: 293.773	Hydrophilic surface: 172.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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.