MMsINC Database Search


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MMsINC code: MMs03769703

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1ccc(NC(=O)n2nc(C)c(c2)-c2ccccc2)cc1

InChI:

InChI=1/C17H14ClN3O/c1-12-16(13-5-3-2-4-6-13)11-21(20-12)17(22)19-15-9-7-14(18)8-10-15/h2-11H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9772 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -5.24138	SlogP: 4.59212	Reactive groups: 0

Topological Properties
Globularity: 0.0245226	Sterimol/B1: 2.11129	Sterimol/B2: 2.22321	Sterimol/B3: 3.88626
Sterimol/B4: 6.83425	Sterimol/L: 18.7071

Surface and Volume Properties
Accessible surface: 551.6	Positive charged surface: 271.892	Negative charged surface: 279.708	Volume: 292.125
Hydrophobic surface: 478.727	Hydrophilic surface: 72.873

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.