MMsINC Database Search


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MMsINC code: MMs02670826

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1cccc(C#N)c1NC(C)c1ccccc1

InChI:

InChI=1/C14H13N3/c1-11(12-6-3-2-4-7-12)17-14-13(10-15)8-5-9-16-14/h2-9,11H,1H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6606 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -2.6805	SlogP: 3.22188	Reactive groups: 0

Topological Properties
Globularity: 0.0953664	Sterimol/B1: 2.18115	Sterimol/B2: 2.60201	Sterimol/B3: 4.90178
Sterimol/B4: 6.86721	Sterimol/L: 13.857

Surface and Volume Properties
Accessible surface: 463.262	Positive charged surface: 272.661	Negative charged surface: 190.601	Volume: 231.375
Hydrophobic surface: 361.033	Hydrophilic surface: 102.229

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.