MMsINC Database Search


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

MMsINC code: MMs02095866

Type: Neutral
Formula: C₁₃H₁₀ClN₅

SMILES:

Clc1ccc(cc1)-c1nc(ncc1)Cn1ncnc1

InChI:

InChI=1/C13H10ClN5/c14-11-3-1-10(2-4-11)12-5-6-16-13(18-12)7-19-9-15-8-17-19/h1-6,8-9H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5654 kcal/mol

Physical Properties
Molecular Weight: 271.711 g/mol	logS: -3.50944	SlogP: 2.7032	Reactive groups: 0

Topological Properties
Globularity: 0.0859873	Sterimol/B1: 3.08817	Sterimol/B2: 3.20138	Sterimol/B3: 4.49409
Sterimol/B4: 6.6041	Sterimol/L: 14.5726

Surface and Volume Properties
Accessible surface: 491.528	Positive charged surface: 291.282	Negative charged surface: 194.71	Volume: 243.5
Hydrophobic surface: 384.304	Hydrophilic surface: 107.224

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.