MMsINC Database Search


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MMsINC code: MMs03216741

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

N(=Nc1cc(C)c(N)c(c1)C)c1ccccc1C

InChI:

InChI=1/C15H17N3/c1-10-6-4-5-7-14(10)18-17-13-8-11(2)15(16)12(3)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)=73.7435 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -3.47997	SlogP: 4.60946	Reactive groups: 0

Topological Properties
Globularity: 0.00976738	Sterimol/B1: 2.51107	Sterimol/B2: 2.51229	Sterimol/B3: 2.51746
Sterimol/B4: 6.79782	Sterimol/L: 14.7832

Surface and Volume Properties
Accessible surface: 496.304	Positive charged surface: 298.028	Negative charged surface: 198.275	Volume: 253.25
Hydrophobic surface: 454.82	Hydrophilic surface: 41.484

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.