MMsINC Database Search


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MMsINC code: MMs03143640

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1ccc(cc1)C(N)(c1ccccc1)c1[nH]ccn1

InChI:

InChI=1/C16H14ClN3/c17-14-8-6-13(7-9-14)16(18,15-19-10-11-20-15)12-4-2-1-3-5-12/h1-11H,18H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5221 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -3.75593	SlogP: 3.6252	Reactive groups: 0

Topological Properties
Globularity: 0.37268	Sterimol/B1: 3.41129	Sterimol/B2: 3.42609	Sterimol/B3: 5.04971
Sterimol/B4: 7.55063	Sterimol/L: 12.761

Surface and Volume Properties
Accessible surface: 495.846	Positive charged surface: 261.605	Negative charged surface: 234.241	Volume: 266.5
Hydrophobic surface: 414.993	Hydrophilic surface: 80.853

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.