MMsINC Database Search


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MMsINC code: MMs00287863

Type: Neutral
Formula: C₁₃H₁₀N₄

SMILES:

n1n(cc(C#N)c1-c1ccccc1)CCC#N

InChI:

InChI=1/C13H10N4/c14-7-4-8-17-10-12(9-15)13(16-17)11-5-2-1-3-6-11/h1-3,5-6,10H,4,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7592 kcal/mol

Physical Properties
Molecular Weight: 222.251 g/mol	logS: -2.72033	SlogP: 2.60187	Reactive groups: 0

Topological Properties
Globularity: 0.0557839	Sterimol/B1: 2.94407	Sterimol/B2: 3.06224	Sterimol/B3: 3.16732
Sterimol/B4: 6.801	Sterimol/L: 14.8264

Surface and Volume Properties
Accessible surface: 464.471	Positive charged surface: 258.366	Negative charged surface: 206.104	Volume: 222.75
Hydrophobic surface: 281.535	Hydrophilic surface: 182.936

Pharmacophoric Properties
Hydrogen bond donors: 0	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.