MMsINC Database Search


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

MMsINC code: MMs02095886

Type: Neutral
Formula: C₁₆H₁₃ClN₄O

SMILES:

Clc1cccc(NC(=O)c2ccc(nc2)-n2ccnc2)c1C

InChI:

InChI=1/C16H13ClN4O/c1-11-13(17)3-2-4-14(11)20-16(22)12-5-6-15(19-9-12)21-8-7-18-10-21/h2-10H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9432 kcal/mol

Physical Properties
Molecular Weight: 312.76 g/mol	logS: -3.62484	SlogP: 3.48142	Reactive groups: 0

Topological Properties
Globularity: 0.0130314	Sterimol/B1: 2.07454	Sterimol/B2: 2.29251	Sterimol/B3: 3.03899
Sterimol/B4: 6.44411	Sterimol/L: 17.16

Surface and Volume Properties
Accessible surface: 536.448	Positive charged surface: 306.041	Negative charged surface: 230.407	Volume: 282.125
Hydrophobic surface: 447.301	Hydrophilic surface: 89.147

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.