MMsINC Database Search


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MMsINC code: MMs00446072

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1cc(ccc1)C(Nc1ccccc1)(C#N)C

InChI:

InChI=1/C14H13N3/c1-14(11-15,12-6-5-9-16-10-12)17-13-7-3-2-4-8-13/h2-10,17H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6961 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -2.39568	SlogP: 3.24398	Reactive groups: 0

Topological Properties
Globularity: 0.217598	Sterimol/B1: 2.4192	Sterimol/B2: 3.5664	Sterimol/B3: 4.89677
Sterimol/B4: 7.18508	Sterimol/L: 11.466

Surface and Volume Properties
Accessible surface: 435.515	Positive charged surface: 258.075	Negative charged surface: 177.439	Volume: 228.25
Hydrophobic surface: 337.596	Hydrophilic surface: 97.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.