MMsINC Database Search


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MMsINC code: MMs01227543

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₂

SMILES:

Clc1ccc(OCC(=O)N\N=C\c2cccnc2)cc1

InChI:

InChI=1/C14H12ClN3O2/c15-12-3-5-13(6-4-12)20-10-14(19)18-17-9-11-2-1-7-16-8-11/h1-9H,10H2,(H,18,19)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.62 kcal/mol

Physical Properties
Molecular Weight: 289.722 g/mol	logS: -3.09112	SlogP: 2.2641	Reactive groups: 0

Topological Properties
Globularity: 0.00205489	Sterimol/B1: 2.37293	Sterimol/B2: 2.37717	Sterimol/B3: 3.30966
Sterimol/B4: 4.42167	Sterimol/L: 19.7613

Surface and Volume Properties
Accessible surface: 537.305	Positive charged surface: 307.962	Negative charged surface: 229.343	Volume: 261.875
Hydrophobic surface: 431.26	Hydrophilic surface: 106.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.