MMsINC Database Search


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MMsINC code: MMs01267022

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

N\1CCC/C/1=N\c1cc(ccc1)C#N

InChI:

InChI=1/C11H11N3/c12-8-9-3-1-4-10(7-9)14-11-5-2-6-13-11/h1,3-4,7H,2,5-6H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6426 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -2.2652	SlogP: 1.97168	Reactive groups: 0

Topological Properties
Globularity: 0.0844877	Sterimol/B1: 2.41458	Sterimol/B2: 2.55561	Sterimol/B3: 3.84566
Sterimol/B4: 5.38889	Sterimol/L: 13.1905

Surface and Volume Properties
Accessible surface: 400.57	Positive charged surface: 264.869	Negative charged surface: 135.701	Volume: 190
Hydrophobic surface: 258.133	Hydrophilic surface: 142.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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.