MMsINC Database Search


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MMsINC code: MMs01635063

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Cl\C(=C/c1ccc(OC)cc1)\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C17H13ClN2O2/c1-22-12-8-6-11(7-9-12)10-14(18)16-19-15-5-3-2-4-13(15)17(21)20-16/h2-10H,1H3,(H,19,20,21)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0218 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.34638	SlogP: 3.8574	Reactive groups: 0

Topological Properties
Globularity: 0.0125645	Sterimol/B1: 2.5505	Sterimol/B2: 2.98868	Sterimol/B3: 3.79397
Sterimol/B4: 5.25101	Sterimol/L: 18.2948

Surface and Volume Properties
Accessible surface: 534.792	Positive charged surface: 303.988	Negative charged surface: 230.803	Volume: 283.75
Hydrophobic surface: 446.86	Hydrophilic surface: 87.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.