MMsINC Database Search


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MMsINC code: MMs00517649

Type: Neutral
Formula: C₂₀H₁₃ClN₄O₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(ccc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C20H13ClN4O4/c1-11-4-5-12(20-24-18-17(29-20)3-2-8-22-18)9-16(11)23-19(26)14-10-13(25(27)28)6-7-15(14)21/h2-10H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.126 kcal/mol

Physical Properties
Molecular Weight: 408.801 g/mol	logS: -8.80701	SlogP: 5.01212	Reactive groups: 0

Topological Properties
Globularity: 0.0142639	Sterimol/B1: 2.37665	Sterimol/B2: 3.12654	Sterimol/B3: 3.38923
Sterimol/B4: 9.21577	Sterimol/L: 19.256

Surface and Volume Properties
Accessible surface: 638.07	Positive charged surface: 307.623	Negative charged surface: 330.446	Volume: 345.375
Hydrophobic surface: 474.636	Hydrophilic surface: 163.434

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.