MMsINC Database Search


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MMsINC code: MMs02313330

Type: Neutral
Formula: C₁₀H₁₃ClN₂O

SMILES:

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

InChI:

InChI=1/C10H13ClN2O/c1-7(2)12-13-10(14)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2879 kcal/mol

Physical Properties
Molecular Weight: 212.68 g/mol	logS: -2.61701	SlogP: 1.9828	Reactive groups: 0

Topological Properties
Globularity: 0.0524106	Sterimol/B1: 2.42131	Sterimol/B2: 3.54884	Sterimol/B3: 4.10287
Sterimol/B4: 4.3424	Sterimol/L: 14.3865

Surface and Volume Properties
Accessible surface: 435.97	Positive charged surface: 225.533	Negative charged surface: 210.437	Volume: 202.875
Hydrophobic surface: 332.823	Hydrophilic surface: 103.147

Pharmacophoric Properties
Hydrogen bond donors: 2	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.