MMsINC Database Search


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

MMsINC code: MMs03929676

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

[nH]1c2c(nc1-c1ccc(N(C)C)cc1)cc1nc3c(nc1c2)cccc3

InChI:

InChI=1/C21H17N5/c1-26(2)14-9-7-13(8-10-14)21-24-19-11-17-18(12-20(19)25-21)23-16-6-4-3-5-15(16)22-17/h3-12H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.76 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -5.53233	SlogP: 4.3923	Reactive groups: 0

Topological Properties
Globularity: 0.0024126	Sterimol/B1: 2.51325	Sterimol/B2: 2.51518	Sterimol/B3: 2.69166
Sterimol/B4: 5.33282	Sterimol/L: 20.4389

Surface and Volume Properties
Accessible surface: 604.625	Positive charged surface: 392.678	Negative charged surface: 211.946	Volume: 335.125
Hydrophobic surface: 517.814	Hydrophilic surface: 86.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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.