MMsINC Database Search


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MMsINC code: MMs00330394

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1ccc(NC(=O)Cn2c3c(nc2C)cccc3)cc1

InChI:

InChI=1/C16H14ClN3O/c1-11-18-14-4-2-3-5-15(14)20(11)10-16(21)19-13-8-6-12(17)7-9-13/h2-9H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6923 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -4.4216	SlogP: 3.90322	Reactive groups: 0

Topological Properties
Globularity: 0.101154	Sterimol/B1: 2.22838	Sterimol/B2: 2.91712	Sterimol/B3: 4.48127
Sterimol/B4: 7.74984	Sterimol/L: 15.674

Surface and Volume Properties
Accessible surface: 538.76	Positive charged surface: 275.429	Negative charged surface: 263.331	Volume: 278.25
Hydrophobic surface: 480.967	Hydrophilic surface: 57.793

Pharmacophoric Properties
Hydrogen bond donors: 1	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.