MMsINC Database Search


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

MMsINC code: MMs01743551

Type: Neutral
Formula: C₁₆H₁₁ClN₄O

SMILES:

Clc1cc2c3N=CN(Cc4ccncc4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H11ClN4O/c17-11-1-2-13-12(7-11)14-15(20-13)16(22)21(9-19-14)8-10-3-5-18-6-4-10/h1-7,9,20H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9107 kcal/mol

Physical Properties
Molecular Weight: 310.744 g/mol	logS: -3.66861	SlogP: 3.7985	Reactive groups: 0

Topological Properties
Globularity: 0.0818229	Sterimol/B1: 3.1692	Sterimol/B2: 3.45984	Sterimol/B3: 4.26596
Sterimol/B4: 4.54687	Sterimol/L: 15.2408

Surface and Volume Properties
Accessible surface: 514.252	Positive charged surface: 293.541	Negative charged surface: 214.9	Volume: 272.125
Hydrophobic surface: 395.346	Hydrophilic surface: 118.906

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.