MMsINC Database Search


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MMsINC code: MMs01527584

Type: Neutral
Formula: C₉H₁₀ClN₃O₂

SMILES:

Clc1ccc(NC(=O)C/C(=N/O)/N)cc1

InChI:

InChI=1/C9H10ClN3O2/c10-6-1-3-7(4-2-6)12-9(14)5-8(11)13-15/h1-4,15H,5H2,(H2,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4377 kcal/mol

Physical Properties
Molecular Weight: 227.651 g/mol	logS: -2.29696	SlogP: 1.415	Reactive groups: 0

Topological Properties
Globularity: 0.0649467	Sterimol/B1: 2.90813	Sterimol/B2: 3.17847	Sterimol/B3: 3.29576
Sterimol/B4: 4.81026	Sterimol/L: 13.5428

Surface and Volume Properties
Accessible surface: 431.381	Positive charged surface: 228.408	Negative charged surface: 202.973	Volume: 196.75
Hydrophobic surface: 250.099	Hydrophilic surface: 181.282

Pharmacophoric Properties
Hydrogen bond donors: 3	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.