MMsINC Database Search


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

MMsINC code: MMs00139194

Type: Neutral
Formula: C₁₄H₁₃ClN₄

SMILES:

Clc1cc(ccc1)CN(C#N)c1nc(cc(n1)C)C

InChI:

InChI=1/C14H13ClN4/c1-10-6-11(2)18-14(17-10)19(9-16)8-12-4-3-5-13(15)7-12/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7869 kcal/mol

Physical Properties
Molecular Weight: 272.739 g/mol	logS: -4.37919	SlogP: 3.50092	Reactive groups: 0

Topological Properties
Globularity: 0.139356	Sterimol/B1: 2.47848	Sterimol/B2: 3.0154	Sterimol/B3: 4.32046
Sterimol/B4: 8.53243	Sterimol/L: 12.845

Surface and Volume Properties
Accessible surface: 500.353	Positive charged surface: 263.219	Negative charged surface: 237.134	Volume: 261
Hydrophobic surface: 412.088	Hydrophilic surface: 88.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.