MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02222004

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1cncc(-c2ccccc2)c1NCc1ccccc1

InChI:

InChI=1/C17H15N3/c1-3-7-14(8-4-1)11-19-17-16(12-18-13-20-17)15-9-5-2-6-10-15/h1-10,12-13H,11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.381 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -4.58974	SlogP: 4.0221	Reactive groups: 0

Topological Properties
Globularity: 0.128137	Sterimol/B1: 3.60987	Sterimol/B2: 3.70691	Sterimol/B3: 4.96366
Sterimol/B4: 7.10051	Sterimol/L: 12.9346

Surface and Volume Properties
Accessible surface: 510.432	Positive charged surface: 322.819	Negative charged surface: 183.826	Volume: 265.875
Hydrophobic surface: 438.895	Hydrophilic surface: 71.537

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.