MMsINC Database Search


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MMsINC code: MMs03450783

Type: Neutral
Formula: C₁₇H₁₁Cl₂N₅O

SMILES:

Clc1cccc(Cl)c1CC=1NC(=NC(=O)N=1)Nc1ccc(cc1)C#N

InChI:

InChI=1/C17H11Cl2N5O/c18-13-2-1-3-14(19)12(13)8-15-22-16(24-17(25)23-15)21-11-6-4-10(9-20)5-7-11/h1-7H,8H2,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1882 kcal/mol

Physical Properties
Molecular Weight: 372.215 g/mol	logS: -6.24603	SlogP: 3.99735	Reactive groups: 0

Topological Properties
Globularity: 0.0536287	Sterimol/B1: 2.84983	Sterimol/B2: 3.91167	Sterimol/B3: 4.99679
Sterimol/B4: 5.20646	Sterimol/L: 18.1359

Surface and Volume Properties
Accessible surface: 587.918	Positive charged surface: 265.598	Negative charged surface: 322.32	Volume: 314.75
Hydrophobic surface: 396.727	Hydrophilic surface: 191.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.