MMsINC Database Search


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MMsINC code: MMs01917818

Type: Neutral
Formula: C₁₉H₁₉ClN₆O₃

SMILES:

Clc1ccc(cc1)CNc1nc(Nc2ccc(OCC)cc2)c([N+](=O)[O-])c(n1)N

InChI:

InChI=1/C19H19ClN6O3/c1-2-29-15-9-7-14(8-10-15)23-18-16(26(27)28)17(21)24-19(25-18)22-11-12-3-5-13(20)6-4-12/h3-10H,2,11H2,1H3,(H4,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2806 kcal/mol

Physical Properties
Molecular Weight: 414.853 g/mol	logS: -6.31967	SlogP: 4.6412	Reactive groups: 0

Topological Properties
Globularity: 0.0523096	Sterimol/B1: 3.52305	Sterimol/B2: 3.74989	Sterimol/B3: 4.79255
Sterimol/B4: 10.6477	Sterimol/L: 16.342

Surface and Volume Properties
Accessible surface: 698.538	Positive charged surface: 385.573	Negative charged surface: 312.965	Volume: 367
Hydrophobic surface: 470.839	Hydrophilic surface: 227.699

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.