MMsINC Database Search


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MMsINC code: MMs02818482

Type: Neutral
Formula: C₁₄H₁₃Cl₂N₃O

SMILES:

Cl\C(=C\Cl)\CNC(=O)Nc1cc(nc2c1cccc2)C

InChI:

InChI=1/C14H13Cl2N3O/c1-9-6-13(11-4-2-3-5-12(11)18-9)19-14(20)17-8-10(16)7-15/h2-7H,8H2,1H3,(H2,17,18,19,20)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8373 kcal/mol

Physical Properties
Molecular Weight: 310.184 g/mol	logS: -4.1988	SlogP: 4.20152	Reactive groups: 0

Topological Properties
Globularity: 0.0219388	Sterimol/B1: 1.969	Sterimol/B2: 2.91536	Sterimol/B3: 3.17976
Sterimol/B4: 8.90452	Sterimol/L: 16.4009

Surface and Volume Properties
Accessible surface: 538.012	Positive charged surface: 255.577	Negative charged surface: 277.125	Volume: 271.25
Hydrophobic surface: 462.339	Hydrophilic surface: 75.673

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.