MMsINC Database Search


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MMsINC code: MMs01004043

Type: Neutral
Formula: C₁₈H₁₅N₃

SMILES:

[nH]1nc(cc1-c1c2c([nH]c1)cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C18H15N3/c1-12-6-8-13(9-7-12)17-10-18(21-20-17)15-11-19-16-5-3-2-4-14(15)16/h2-11,19H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6255 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -5.3751	SlogP: 4.53342	Reactive groups: 0

Topological Properties
Globularity: 0.0225497	Sterimol/B1: 2.49603	Sterimol/B2: 3.46372	Sterimol/B3: 3.98727
Sterimol/B4: 4.36014	Sterimol/L: 17.5884

Surface and Volume Properties
Accessible surface: 529.695	Positive charged surface: 283.855	Negative charged surface: 239.711	Volume: 276.25
Hydrophobic surface: 431.327	Hydrophilic surface: 98.368

Pharmacophoric Properties
Hydrogen bond donors: 3	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.