MMsINC Database Search


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MMsINC code: MMs00522401

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

n1n(Cc2cc(ccc2)C)c(C)c(N)c1C

InChI:

InChI=1/C13H17N3/c1-9-5-4-6-12(7-9)8-16-11(3)13(14)10(2)15-16/h4-7H,8,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.519 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -2.30441	SlogP: 2.70526	Reactive groups: 0

Topological Properties
Globularity: 0.139115	Sterimol/B1: 2.45968	Sterimol/B2: 2.97596	Sterimol/B3: 4.84166
Sterimol/B4: 6.02823	Sterimol/L: 12.5781

Surface and Volume Properties
Accessible surface: 457.839	Positive charged surface: 300.073	Negative charged surface: 157.766	Volume: 230.875
Hydrophobic surface: 380.707	Hydrophilic surface: 77.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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.