MMsINC Database Search


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MMsINC code: MMs02697161

Type: Neutral
Formula: C₁₆H₁₆ClN₃

SMILES:

Clc1cc(Nc2nc3c(n2CCC)cccc3)ccc1

InChI:

InChI=1/C16H16ClN3/c1-2-10-20-15-9-4-3-8-14(15)19-16(20)18-13-7-5-6-12(17)11-13/h3-9,11H,2,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0258 kcal/mol

Physical Properties
Molecular Weight: 285.778 g/mol	logS: -5.18392	SlogP: 5.1097	Reactive groups: 0

Topological Properties
Globularity: 0.0657131	Sterimol/B1: 2.11765	Sterimol/B2: 3.321	Sterimol/B3: 3.56869
Sterimol/B4: 9.69742	Sterimol/L: 13.7603

Surface and Volume Properties
Accessible surface: 523.994	Positive charged surface: 286.982	Negative charged surface: 237.012	Volume: 278
Hydrophobic surface: 472.972	Hydrophilic surface: 51.022

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.