MMsINC Database Search


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MMsINC code: MMs03216101

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

N(=Nc1ccc(N)cc1C)c1cc(ccc1C)C

InChI:

InChI=1/C15H17N3/c1-10-4-5-11(2)15(8-10)18-17-14-7-6-13(16)9-12(14)3/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)=66.7303 kcal/mol

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

Topological Properties
Globularity: 0.010583	Sterimol/B1: 2.32519	Sterimol/B2: 2.51262	Sterimol/B3: 2.5205
Sterimol/B4: 7.54277	Sterimol/L: 14.8587

Surface and Volume Properties
Accessible surface: 498.096	Positive charged surface: 305.056	Negative charged surface: 193.04	Volume: 257.375
Hydrophobic surface: 437.078	Hydrophilic surface: 61.018

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.