MMsINC Database Search


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MMsINC code: MMs03451181

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1ccc(cc1)CNc1ccc(-n2ccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.602 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -4.00562	SlogP: 4.4042	Reactive groups: 0

Topological Properties
Globularity: 0.0418823	Sterimol/B1: 2.42041	Sterimol/B2: 3.25526	Sterimol/B3: 4.23383
Sterimol/B4: 4.81718	Sterimol/L: 18.6295

Surface and Volume Properties
Accessible surface: 528.94	Positive charged surface: 283.436	Negative charged surface: 245.504	Volume: 272.5
Hydrophobic surface: 469.457	Hydrophilic surface: 59.483

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.