MMsINC Database Search


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MMsINC code: MMs02104061

Type: Neutral
Formula: C₁₆H₁₂ClN₅O₃

SMILES:

Clc1ccc(NC(=O)c2nc(n(n2)-c2ccc([N+](=O)[O-])cc2)C)cc1

InChI:

InChI=1/C16H12ClN5O3/c1-10-18-15(16(23)19-12-4-2-11(17)3-5-12)20-21(10)13-6-8-14(9-7-13)22(24)25/h2-9H,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.634 kcal/mol

Physical Properties
Molecular Weight: 357.757 g/mol	logS: -5.01987	SlogP: 3.38962	Reactive groups: 0

Topological Properties
Globularity: 0.0274636	Sterimol/B1: 2.3145	Sterimol/B2: 2.88519	Sterimol/B3: 2.99018
Sterimol/B4: 6.89166	Sterimol/L: 20.1384

Surface and Volume Properties
Accessible surface: 585.065	Positive charged surface: 246.654	Negative charged surface: 338.411	Volume: 301.75
Hydrophobic surface: 420.559	Hydrophilic surface: 164.506

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.