MMsINC Database Search


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MMsINC code: MMs02670839

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1cccc(C#N)c1Nc1ccc(cc1)CC

InChI:

InChI=1/C14H13N3/c1-2-11-5-7-13(8-6-11)17-14-12(10-15)4-3-9-16-14/h3-9H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5305 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.39839	SlogP: 3.25925	Reactive groups: 0

Topological Properties
Globularity: 0.0421845	Sterimol/B1: 2.39982	Sterimol/B2: 3.67954	Sterimol/B3: 4.24395
Sterimol/B4: 5.20656	Sterimol/L: 14.5992

Surface and Volume Properties
Accessible surface: 461.607	Positive charged surface: 285.584	Negative charged surface: 176.023	Volume: 230.375
Hydrophobic surface: 344.556	Hydrophilic surface: 117.051

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.