MMsINC Database Search


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MMsINC code: MMs03216601

Type: Neutral
Formula: C₁₂H₁₇N₃

SMILES:

N1CCN=C1CNc1cccc(C)c1C

InChI:

InChI=1/C12H17N3/c1-9-4-3-5-11(10(9)2)15-8-12-13-6-7-14-12/h3-5,15H,6-8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8909 kcal/mol

Physical Properties
Molecular Weight: 203.289 g/mol	logS: -2.23191	SlogP: 1.71704	Reactive groups: 0

Topological Properties
Globularity: 0.0216011	Sterimol/B1: 2.38438	Sterimol/B2: 2.5125	Sterimol/B3: 2.90741
Sterimol/B4: 5.83921	Sterimol/L: 13.9256

Surface and Volume Properties
Accessible surface: 446.123	Positive charged surface: 329.308	Negative charged surface: 116.815	Volume: 216.875
Hydrophobic surface: 374.58	Hydrophilic surface: 71.543

Pharmacophoric Properties
Hydrogen bond donors: 2	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.