MMsINC Database Search


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MMsINC code: MMs02819487

Type: Neutral
Formula: C₁₂H₈ClN₃

SMILES:

Clc1ccccc1-c1n2c(C=NC=C2)cn1

InChI:

InChI=1/C12H8ClN3/c13-11-4-2-1-3-10(11)12-15-8-9-7-14-5-6-16(9)12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8975 kcal/mol

Physical Properties
Molecular Weight: 229.67 g/mol	logS: -3.74502	SlogP: 3.0642	Reactive groups: 0

Topological Properties
Globularity: 0.056553	Sterimol/B1: 2.18711	Sterimol/B2: 3.16658	Sterimol/B3: 3.88659
Sterimol/B4: 5.92772	Sterimol/L: 12.454

Surface and Volume Properties
Accessible surface: 407.878	Positive charged surface: 240.772	Negative charged surface: 167.106	Volume: 207
Hydrophobic surface: 349.786	Hydrophilic surface: 58.092

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.