MMsINC Database Search


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MMsINC code: MMs03216103

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

N(=Nc1cc(C)c(N)cc1)c1ccc(cc1C)C

InChI:

InChI=1/C15H17N3/c1-10-4-7-15(12(3)8-10)18-17-13-5-6-14(16)11(2)9-13/h4-9H,16H2,1-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.446 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -3.79342	SlogP: 4.60946	Reactive groups: 0

Topological Properties
Globularity: 0.00801483	Sterimol/B1: 2.51215	Sterimol/B2: 2.51254	Sterimol/B3: 3.13851
Sterimol/B4: 5.61735	Sterimol/L: 15.7627

Surface and Volume Properties
Accessible surface: 502.661	Positive charged surface: 303.677	Negative charged surface: 198.984	Volume: 253.125
Hydrophobic surface: 450.614	Hydrophilic surface: 52.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.