MMsINC Database Search


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

MMsINC code: MMs01801034

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(cc1)-c1c2n(nc1)C(NCc1ncccc1)=CC(=N2)C

InChI:

InChI=1/C19H16ClN5/c1-13-10-18(22-11-16-4-2-3-9-21-16)25-19(24-13)17(12-23-25)14-5-7-15(20)8-6-14/h2-10,12,22H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.532 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -4.85565	SlogP: 4.5591	Reactive groups: 0

Topological Properties
Globularity: 0.0440475	Sterimol/B1: 2.04574	Sterimol/B2: 3.14982	Sterimol/B3: 4.25556
Sterimol/B4: 8.35675	Sterimol/L: 19.6633

Surface and Volume Properties
Accessible surface: 620.244	Positive charged surface: 358.033	Negative charged surface: 262.211	Volume: 327.25
Hydrophobic surface: 562.776	Hydrophilic surface: 57.468

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.