MMsINC Database Search


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MMsINC code: MMs02320502

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

n1ccnc(Nc2ccccc2)c1C

InChI:

InChI=1/C11H11N3/c1-9-11(13-8-7-12-9)14-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9046 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -1.11357	SlogP: 2.52862	Reactive groups: 0

Topological Properties
Globularity: 0.0424738	Sterimol/B1: 2.03341	Sterimol/B2: 2.34833	Sterimol/B3: 2.91201
Sterimol/B4: 6.53539	Sterimol/L: 11.8385

Surface and Volume Properties
Accessible surface: 399.681	Positive charged surface: 272.1	Negative charged surface: 127.581	Volume: 188.25
Hydrophobic surface: 365.529	Hydrophilic surface: 34.152

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.