MMsINC Database Search


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MMsINC code: MMs02702123

Type: Neutral
Formula: C₁₈H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C18H13ClN2O/c19-15-9-6-13(7-10-15)8-11-17(22)21-16-5-1-3-14-4-2-12-20-18(14)16/h1-12H,(H,21,22)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1477 kcal/mol

Physical Properties
Molecular Weight: 308.768 g/mol	logS: -5.18352	SlogP: 4.5401	Reactive groups: 0

Topological Properties
Globularity: 0.00804514	Sterimol/B1: 2.12924	Sterimol/B2: 2.54986	Sterimol/B3: 2.95848
Sterimol/B4: 7.3769	Sterimol/L: 18.3545

Surface and Volume Properties
Accessible surface: 549.225	Positive charged surface: 272.855	Negative charged surface: 270.874	Volume: 289.625
Hydrophobic surface: 492.149	Hydrophilic surface: 57.076

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.