MMsINC Database Search


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MMsINC code: MMs00383744

Type: Neutral
Formula: C₁₆H₁₁ClN₄O₃

SMILES:

Clc1cc2nccc(N\N=C/c3cc([N+](=O)[O-])ccc3O)c2cc1

InChI:

InChI=1/C16H11ClN4O3/c17-11-1-3-13-14(5-6-18-15(13)8-11)20-19-9-10-7-12(21(23)24)2-4-16(10)22/h1-9,22H,(H,18,20)/b19-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.188 kcal/mol

Physical Properties
Molecular Weight: 342.742 g/mol	logS: -4.75802	SlogP: 3.948	Reactive groups: 0

Topological Properties
Globularity: 0.0509413	Sterimol/B1: 3.1061	Sterimol/B2: 3.66056	Sterimol/B3: 3.84025
Sterimol/B4: 6.59768	Sterimol/L: 14.0191

Surface and Volume Properties
Accessible surface: 532.18	Positive charged surface: 256.589	Negative charged surface: 271.395	Volume: 287.125
Hydrophobic surface: 361.376	Hydrophilic surface: 170.804

Pharmacophoric Properties
Hydrogen bond donors: 2	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.