MMsINC Database Search


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

MMsINC code: MMs02610750

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

n1c(cc(nc1-c1ncccc1)NC1CC1)-c1ccncc1

InChI:

InChI=1/C17H15N5/c1-2-8-19-14(3-1)17-21-15(12-6-9-18-10-7-12)11-16(22-17)20-13-4-5-13/h1-3,6-11,13H,4-5H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4043 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -3.4812	SlogP: 3.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0190076	Sterimol/B1: 2.72886	Sterimol/B2: 2.90908	Sterimol/B3: 4.85778
Sterimol/B4: 7.49399	Sterimol/L: 14.4931

Surface and Volume Properties
Accessible surface: 547.291	Positive charged surface: 363.085	Negative charged surface: 178.67	Volume: 283.75
Hydrophobic surface: 412.537	Hydrophilic surface: 134.754

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.