MMsINC Database Search


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MMsINC code: MMs03302720

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1cc(N=Nc2ccc(cc2)C)c(O)cc1

InChI:

InChI=1/C13H11ClN2O/c1-9-2-5-11(6-3-9)15-16-12-8-10(14)4-7-13(12)17/h2-8,17H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8881 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -4.12394	SlogP: 4.76942	Reactive groups: 0

Topological Properties
Globularity: 0.00547901	Sterimol/B1: 2.19073	Sterimol/B2: 2.51116	Sterimol/B3: 3.98287
Sterimol/B4: 5.33763	Sterimol/L: 15.0121

Surface and Volume Properties
Accessible surface: 474.702	Positive charged surface: 230.301	Negative charged surface: 244.4	Volume: 228.75
Hydrophobic surface: 428.715	Hydrophilic surface: 45.987

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.