MMsINC Database Search


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MMsINC code: MMs02352118

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

n1ccc(Nc2ccc(N)cc2)cc1

InChI:

InChI=1/C11H11N3/c12-9-1-3-10(4-2-9)14-11-5-7-13-8-6-11/h1-8H,12H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5005 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -1.46794	SlogP: 2.4074	Reactive groups: 0

Topological Properties
Globularity: 0.0528461	Sterimol/B1: 2.52445	Sterimol/B2: 2.99701	Sterimol/B3: 3.13192
Sterimol/B4: 4.97311	Sterimol/L: 13.0381

Surface and Volume Properties
Accessible surface: 390.357	Positive charged surface: 275.215	Negative charged surface: 115.142	Volume: 187.75
Hydrophobic surface: 293.689	Hydrophilic surface: 96.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.