MMsINC Database Search


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MMsINC code: MMs00192954

Type: Neutral
Formula: C₁₉H₁₁ClN₄O₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C19H11ClN4O4/c20-15-8-7-13(24(26)27)10-14(15)18(25)22-12-5-3-11(4-6-12)19-23-17-16(28-19)2-1-9-21-17/h1-10H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.522 kcal/mol

Physical Properties
Molecular Weight: 394.774 g/mol	logS: -8.64654	SlogP: 4.7037	Reactive groups: 0

Topological Properties
Globularity: 0.00849127	Sterimol/B1: 2.77061	Sterimol/B2: 2.8837	Sterimol/B3: 4.44044
Sterimol/B4: 5.55031	Sterimol/L: 20.483

Surface and Volume Properties
Accessible surface: 616.111	Positive charged surface: 284.193	Negative charged surface: 331.919	Volume: 327.875
Hydrophobic surface: 444.781	Hydrophilic surface: 171.33

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: no related molecules available.