MMsINC Database Search


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MMsINC code: MMs00679981

Type: Neutral
Formula: C₂₁H₁₃ClN₄O₄

SMILES:

Clc1ccc(cc1NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C21H13ClN4O4/c22-16-8-7-14(21-25-20-18(30-21)5-2-10-23-20)12-17(16)24-19(27)9-6-13-3-1-4-15(11-13)26(28)29/h1-12H,(H,24,27)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.533 kcal/mol

Physical Properties
Molecular Weight: 420.812 g/mol	logS: -9.15236	SlogP: 5.1033	Reactive groups: 0

Topological Properties
Globularity: 0.00741289	Sterimol/B1: 2.097	Sterimol/B2: 3.49001	Sterimol/B3: 6.61976
Sterimol/B4: 6.79451	Sterimol/L: 19.7239

Surface and Volume Properties
Accessible surface: 674.083	Positive charged surface: 305.587	Negative charged surface: 368.497	Volume: 359.375
Hydrophobic surface: 489.632	Hydrophilic surface: 184.451

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.