MMsINC Database Search


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MMsINC code: MMs02629506

Type: Neutral
Formula: C₁₃H₇N₃

SMILES:

n1c2c(ccc1C#N)ccc1c2nccc1

InChI:

InChI=1/C13H7N3/c14-8-11-6-5-10-4-3-9-2-1-7-15-12(9)13(10)16-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5096 kcal/mol

Physical Properties
Molecular Weight: 205.22 g/mol	logS: -3.06581	SlogP: 2.65468	Reactive groups: 0

Topological Properties
Globularity: 1.23703e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09904	Sterimol/B3: 4.09765
Sterimol/B4: 5.55206	Sterimol/L: 12.4154

Surface and Volume Properties
Accessible surface: 403.492	Positive charged surface: 217.342	Negative charged surface: 175.079	Volume: 196.75
Hydrophobic surface: 277.601	Hydrophilic surface: 125.891

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.