MMsINC Database Search


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

MMsINC code: MMs02609132

Type: Neutral
Formula: C₁₆H₁₃ClN₄

SMILES:

Clc1ccc(cc1)-c1cnc(nc1)NCc1ccncc1

InChI:

InChI=1/C16H13ClN4/c17-15-3-1-13(2-4-15)14-10-20-16(21-11-14)19-9-12-5-7-18-8-6-12/h1-8,10-11H,9H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1619 kcal/mol

Physical Properties
Molecular Weight: 296.761 g/mol	logS: -4.35637	SlogP: 4.0705	Reactive groups: 0

Topological Properties
Globularity: 0.0358205	Sterimol/B1: 2.55554	Sterimol/B2: 3.62093	Sterimol/B3: 3.62419
Sterimol/B4: 5.00786	Sterimol/L: 18.8613

Surface and Volume Properties
Accessible surface: 538.774	Positive charged surface: 327.255	Negative charged surface: 200.448	Volume: 277.5
Hydrophobic surface: 469.652	Hydrophilic surface: 69.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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.