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MMsINC code: MMs00779236

Type: Neutral
Formula: C₁₈H₁₉ClN₄O₃

SMILES:

Clc1cc(NC(=O)c2cc([N+](=O)[O-])c(N3CCNCC3)cc2)ccc1C

InChI:

InChI=1/C18H19ClN4O3/c1-12-2-4-14(11-15(12)19)21-18(24)13-3-5-16(17(10-13)23(25)26)22-8-6-20-7-9-22/h2-5,10-11,20H,6-9H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.247 kcal/mol

Physical Properties
Molecular Weight: 374.828 g/mol	logS: -4.88305	SlogP: 3.21852	Reactive groups: 0

Topological Properties
Globularity: 0.0346624	Sterimol/B1: 3.65115	Sterimol/B2: 3.68935	Sterimol/B3: 3.78914
Sterimol/B4: 5.64586	Sterimol/L: 18.7975

Surface and Volume Properties
Accessible surface: 612.28	Positive charged surface: 352.314	Negative charged surface: 259.966	Volume: 334.5
Hydrophobic surface: 466.587	Hydrophilic surface: 145.693

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

MMs00779237
CHEMBRIDGE-ZINC04706806