MMsINC Database Search


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MMsINC code: MMs01125601

Type: Neutral
Formula: C₂₀H₁₉ClN₄O₃

SMILES:

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

InChI:

InChI=1/C20H19ClN4O3/c1-3-13(2)22-20(26)19-12-17(14-8-10-15(11-9-14)25(27)28)23-24(19)18-7-5-4-6-16(18)21/h4-13H,3H2,1-2H3,(H,22,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8786 kcal/mol

Physical Properties
Molecular Weight: 398.85 g/mol	logS: -6.61373	SlogP: 4.6292	Reactive groups: 0

Topological Properties
Globularity: 0.0750784	Sterimol/B1: 2.09539	Sterimol/B2: 2.5129	Sterimol/B3: 5.56732
Sterimol/B4: 10.6953	Sterimol/L: 16.6487

Surface and Volume Properties
Accessible surface: 656.277	Positive charged surface: 316.486	Negative charged surface: 339.791	Volume: 364
Hydrophobic surface: 498.577	Hydrophilic surface: 157.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.