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MMsINC code: MMs01125605

Type: Neutral
Formula: C₂₀H₂₀ClN₅O₃

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCCN(C)C)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H20ClN5O3/c1-24(2)12-11-22-20(27)19-13-17(14-7-9-15(10-8-14)26(28)29)23-25(19)18-6-4-3-5-16(18)21/h3-10,13H,11-12H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.5 kcal/mol

Physical Properties
Molecular Weight: 413.865 g/mol	logS: -5.65543	SlogP: 3.3923	Reactive groups: 0

Topological Properties
Globularity: 0.0345577	Sterimol/B1: 3.36377	Sterimol/B2: 4.10811	Sterimol/B3: 4.74459
Sterimol/B4: 5.92902	Sterimol/L: 19.9581

Surface and Volume Properties
Accessible surface: 668.966	Positive charged surface: 371.637	Negative charged surface: 297.329	Volume: 372.25
Hydrophobic surface: 534.333	Hydrophilic surface: 134.633

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

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Ions/Tautomers related molecules

MMs01125606
COMGENEX-ZINC00734885