MMsINC Database Search


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MMsINC code: MMs00135464

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂

SMILES:

Clc1ccc(cc1NC(=O)CC)-c1oc2cccnc2n1

InChI:

InChI=1/C15H12ClN3O2/c1-2-13(20)18-11-8-9(5-6-10(11)16)15-19-14-12(21-15)4-3-7-17-14/h3-8H,2H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4827 kcal/mol

Physical Properties
Molecular Weight: 301.733 g/mol	logS: -6.29754	SlogP: 3.8917	Reactive groups: 0

Topological Properties
Globularity: 0.0140469	Sterimol/B1: 2.05999	Sterimol/B2: 2.5407	Sterimol/B3: 3.13586
Sterimol/B4: 8.59952	Sterimol/L: 15.4677

Surface and Volume Properties
Accessible surface: 529.982	Positive charged surface: 304.593	Negative charged surface: 225.389	Volume: 265.875
Hydrophobic surface: 410.015	Hydrophilic surface: 119.967

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.