MMsINC Database Search


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MMsINC code: MMs01271532

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1cc2nc(oc2cc1)Nc1cc2CCCc2cc1

InChI:

InChI=1/C16H13ClN2O/c17-12-5-7-15-14(9-12)19-16(20-15)18-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4864 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -6.33226	SlogP: 4.71344	Reactive groups: 0

Topological Properties
Globularity: 0.0227388	Sterimol/B1: 2.097	Sterimol/B2: 3.4371	Sterimol/B3: 3.96524
Sterimol/B4: 4.39078	Sterimol/L: 17.4033

Surface and Volume Properties
Accessible surface: 505.963	Positive charged surface: 284.333	Negative charged surface: 221.63	Volume: 261
Hydrophobic surface: 441.13	Hydrophilic surface: 64.833

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