MMsINC Database Search


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

MMsINC code: MMs01305748

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1c(nc2c(cccc2)c1-n1nc(cc1C)C)-c1ccncc1

InChI:

InChI=1/C18H15N5/c1-12-11-13(2)23(22-12)18-15-5-3-4-6-16(15)20-17(21-18)14-7-9-19-10-8-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1478 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -4.65389	SlogP: 3.49434	Reactive groups: 0

Topological Properties
Globularity: 0.0657917	Sterimol/B1: 2.49083	Sterimol/B2: 3.8128	Sterimol/B3: 5.08296
Sterimol/B4: 8.17226	Sterimol/L: 15.2048

Surface and Volume Properties
Accessible surface: 540.826	Positive charged surface: 338.522	Negative charged surface: 191.496	Volume: 295.5
Hydrophobic surface: 483.275	Hydrophilic surface: 57.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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.