MMsINC Database Search


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

MMsINC code: MMs02613515

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

n1c(cc(nc1-c1ccccc1)NCc1ccncc1)-c1ncccc1

InChI:

InChI=1/C21H17N5/c1-2-6-17(7-3-1)21-25-19(18-8-4-5-11-23-18)14-20(26-21)24-15-16-9-12-22-13-10-16/h1-14H,15H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8017 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -4.69672	SlogP: 4.4791	Reactive groups: 0

Topological Properties
Globularity: 0.0404171	Sterimol/B1: 2.72653	Sterimol/B2: 3.62098	Sterimol/B3: 3.62437
Sterimol/B4: 11.9932	Sterimol/L: 16.0579

Surface and Volume Properties
Accessible surface: 630.527	Positive charged surface: 401.626	Negative charged surface: 223.365	Volume: 336.625
Hydrophobic surface: 544.7	Hydrophilic surface: 85.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.