MMsINC Database Search


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

MMsINC code: MMs02198530

Type: Neutral
Formula: C₂₀H₁₅ClN₄O₃

SMILES:

Clc1nc2N(C)C(=O)NC(=O)c2n1C(C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H15ClN4O3/c1-24-17-15(18(27)23-20(24)28)25(19(21)22-17)14(12-8-4-2-5-9-12)16(26)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,23,27,28)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.872 kcal/mol

Physical Properties
Molecular Weight: 394.818 g/mol	logS: -5.9975	SlogP: 3.4039	Reactive groups: 0

Topological Properties
Globularity: 0.0933757	Sterimol/B1: 3.50786	Sterimol/B2: 3.52948	Sterimol/B3: 4.25653
Sterimol/B4: 8.27807	Sterimol/L: 15.9107

Surface and Volume Properties
Accessible surface: 574.442	Positive charged surface: 327.958	Negative charged surface: 246.484	Volume: 341.25
Hydrophobic surface: 444.346	Hydrophilic surface: 130.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.