MMsINC Database Search


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MMsINC code: MMs02104135

Type: Neutral
Formula: C₁₇H₁₆ClN₃

SMILES:

Clc1ncccc1-c1nc2cc(C)c(cc2n1CC=C)C

InChI:

InChI=1/C17H16ClN3/c1-4-8-21-15-10-12(3)11(2)9-14(15)20-17(21)13-6-5-7-19-16(13)18/h4-7,9-10H,1,8H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0157 kcal/mol

Physical Properties
Molecular Weight: 297.789 g/mol	logS: -5.61573	SlogP: 4.82094	Reactive groups: 0

Topological Properties
Globularity: 0.0725913	Sterimol/B1: 2.88568	Sterimol/B2: 3.5973	Sterimol/B3: 4.11848
Sterimol/B4: 6.38346	Sterimol/L: 14.7865

Surface and Volume Properties
Accessible surface: 525.553	Positive charged surface: 292.432	Negative charged surface: 233.121	Volume: 288.375
Hydrophobic surface: 439.157	Hydrophilic surface: 86.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.