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MMsINC code: MMs01736897

Type: Ionized
Formula: C₁₅H₁₃ClN₅O+

SMILES:

Clc1cc2c3N=CN(CCc4[nH+]c[nH]c4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C15H12ClN5O/c16-9-1-2-12-11(5-9)13-14(20-12)15(22)21(8-19-13)4-3-10-6-17-7-18-10/h1-2,5-8,20H,3-4H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1837 kcal/mol

Physical Properties
Molecular Weight: 314.756 g/mol	logS: -3.72097	SlogP: 2.32177	Reactive groups: 0

Topological Properties
Globularity: 0.0161201	Sterimol/B1: 2.38981	Sterimol/B2: 3.18053	Sterimol/B3: 3.45879
Sterimol/B4: 4.49837	Sterimol/L: 18.0359

Surface and Volume Properties
Accessible surface: 539.985	Positive charged surface: 354.492	Negative charged surface: 179.843	Volume: 278.25
Hydrophobic surface: 329.963	Hydrophilic surface: 210.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

Parent related molecule:

MMs01736896
IBS-ZINC00486069