MMsINC Database Search


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MMsINC code: MMs00534028

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₃

SMILES:

Clc1cccc(NC(=O)C(=O)N\N=C\c2oc(cc2)C)c1C

InChI:

InChI=1/C15H14ClN3O3/c1-9-6-7-11(22-9)8-17-19-15(21)14(20)18-13-5-3-4-12(16)10(13)2/h3-8H,1-2H3,(H,18,20)(H,19,21)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1618 kcal/mol

Physical Properties
Molecular Weight: 319.748 g/mol	logS: -4.7264	SlogP: 2.63864	Reactive groups: 0

Topological Properties
Globularity: 0.00921851	Sterimol/B1: 2.55391	Sterimol/B2: 2.59668	Sterimol/B3: 3.0216
Sterimol/B4: 6.0936	Sterimol/L: 19.1438

Surface and Volume Properties
Accessible surface: 585.162	Positive charged surface: 304.081	Negative charged surface: 281.081	Volume: 284.125
Hydrophobic surface: 446.697	Hydrophilic surface: 138.465

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.