MMsINC Database Search


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

MMsINC code: MMs00838488

Type: Tautomer
Formula: C₁₉H₁₅ClN₄

SMILES:

ClC=1C=Cc2n(C=1)c(Nc1ccccc1C)c(n2)-c1ncccc1

InChI:

InChI=1/C19H15ClN4/c1-13-6-2-3-7-15(13)22-19-18(16-8-4-5-11-21-16)23-17-10-9-14(20)12-24(17)19/h2-12,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.711 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -4.64444	SlogP: 5.17002	Reactive groups: 0

Topological Properties
Globularity: 0.179699	Sterimol/B1: 2.20787	Sterimol/B2: 3.55762	Sterimol/B3: 6.33741
Sterimol/B4: 9.05488	Sterimol/L: 13.4714

Surface and Volume Properties
Accessible surface: 565.521	Positive charged surface: 300.602	Negative charged surface: 264.919	Volume: 313.75
Hydrophobic surface: 538.171	Hydrophilic surface: 27.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00838487
CHEMDIV-ZINC00201206