MMsINC Database Search


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MMsINC code: MMs00356434

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1oc2c(n1)cc(\N=C\c1cccc(C)c1O)cc2

InChI:

InChI=1/C21H15ClN2O2/c1-13-4-2-6-15(20(13)25)12-23-17-8-9-19-18(11-17)24-21(26-19)14-5-3-7-16(22)10-14/h2-12,25H,1H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4809 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -7.1581	SlogP: 5.91282	Reactive groups: 0

Topological Properties
Globularity: 0.0192296	Sterimol/B1: 2.52694	Sterimol/B2: 3.16025	Sterimol/B3: 3.78154
Sterimol/B4: 6.96461	Sterimol/L: 19.9315

Surface and Volume Properties
Accessible surface: 627.413	Positive charged surface: 335.517	Negative charged surface: 291.897	Volume: 335.875
Hydrophobic surface: 546.993	Hydrophilic surface: 80.42

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.