MMsINC Database Search


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MMsINC code: MMs03257369

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1ncccc1

InChI:

InChI=1/C14H11ClN2O/c15-12-7-4-11(5-8-12)6-9-14(18)17-13-3-1-2-10-16-13/h1-10H,(H,16,17,18)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3293 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -3.6481	SlogP: 3.3869	Reactive groups: 0

Topological Properties
Globularity: 0.000368761	Sterimol/B1: 2.097	Sterimol/B2: 2.26032	Sterimol/B3: 3.02429
Sterimol/B4: 4.81024	Sterimol/L: 17.5811

Surface and Volume Properties
Accessible surface: 490.852	Positive charged surface: 244.513	Negative charged surface: 246.339	Volume: 239.5
Hydrophobic surface: 429.209	Hydrophilic surface: 61.643

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.