MMsINC Database Search


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

MMsINC code: MMs00302884

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C18H15N5/c1-23-18-16(11-21-23)17(19-12-20-18)22-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1739 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -5.58693	SlogP: 4.1331	Reactive groups: 0

Topological Properties
Globularity: 0.0129275	Sterimol/B1: 2.72127	Sterimol/B2: 2.79841	Sterimol/B3: 3.6005
Sterimol/B4: 5.06824	Sterimol/L: 18.7472

Surface and Volume Properties
Accessible surface: 550.805	Positive charged surface: 355.415	Negative charged surface: 178.437	Volume: 291.625
Hydrophobic surface: 466.455	Hydrophilic surface: 84.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.