MMsINC Database Search


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MMsINC code: MMs01461613

Type: Neutral
Formula: C₁₀H₁₀ClN₃O₂

SMILES:

Clc1ccc(cc1)C(NNC(=O)C(=O)N)=C

InChI:

InChI=1/C10H10ClN3O2/c1-6(13-14-10(16)9(12)15)7-2-4-8(11)5-3-7/h2-5,13H,1H2,(H2,12,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4374 kcal/mol

Physical Properties
Molecular Weight: 239.662 g/mol	logS: -2.80293	SlogP: 0.4168	Reactive groups: 1

Topological Properties
Globularity: 4.44764e-07	Sterimol/B1: 2.09869	Sterimol/B2: 2.10098	Sterimol/B3: 2.15688
Sterimol/B4: 6.2932	Sterimol/L: 15.7186

Surface and Volume Properties
Accessible surface: 436.066	Positive charged surface: 190.016	Negative charged surface: 246.049	Volume: 209.25
Hydrophobic surface: 234.84	Hydrophilic surface: 201.226

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.