MMsINC Database Search


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MMsINC code: MMs02859757

Type: Neutral
Formula: C₁₀H₁₃ClN₂O

SMILES:

Clc1cccc(C)c1NC(=O)CNC

InChI:

InChI=1/C10H13ClN2O/c1-7-4-3-5-8(11)10(7)13-9(14)6-12-2/h3-5,12H,6H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2988 kcal/mol

Physical Properties
Molecular Weight: 212.68 g/mol	logS: -2.24867	SlogP: 1.80632	Reactive groups: 0

Topological Properties
Globularity: 0.0602739	Sterimol/B1: 2.09604	Sterimol/B2: 2.95517	Sterimol/B3: 3.09815
Sterimol/B4: 7.16075	Sterimol/L: 13.301

Surface and Volume Properties
Accessible surface: 421.88	Positive charged surface: 263.084	Negative charged surface: 158.796	Volume: 203.375
Hydrophobic surface: 359.582	Hydrophilic surface: 62.298

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.