MMsINC Database Search


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MMsINC code: MMs02525737

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1n(c2c(cccc2)c1)CCC#N

InChI:

InChI=1/C10H9N3/c11-6-3-7-13-10-5-2-1-4-9(10)8-12-13/h1-2,4-5,8H,3,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8358 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -1.8209	SlogP: 2.21638	Reactive groups: 0

Topological Properties
Globularity: 0.0579195	Sterimol/B1: 2.56679	Sterimol/B2: 2.90693	Sterimol/B3: 3.45361
Sterimol/B4: 5.55067	Sterimol/L: 12.5906

Surface and Volume Properties
Accessible surface: 377.571	Positive charged surface: 229.163	Negative charged surface: 142.565	Volume: 175.875
Hydrophobic surface: 279.484	Hydrophilic surface: 98.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.