MMsINC Database Search


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MMsINC code: MMs01301941

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1(cccc1\C=N\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C14H17N3/c1-16(2)13-8-6-12(7-9-13)15-11-14-5-4-10-17(14)3/h4-11H,1-3H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0245 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -1.72718	SlogP: 3.2009	Reactive groups: 0

Topological Properties
Globularity: 0.0305259	Sterimol/B1: 2.09532	Sterimol/B2: 2.57341	Sterimol/B3: 3.59225
Sterimol/B4: 5.92233	Sterimol/L: 15.6278

Surface and Volume Properties
Accessible surface: 495.069	Positive charged surface: 360.301	Negative charged surface: 134.768	Volume: 246.625
Hydrophobic surface: 451.88	Hydrophilic surface: 43.189

Pharmacophoric Properties
Hydrogen bond donors: 0	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.