MMsINC Database Search


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MMsINC code: MMs03350844

Type: Neutral
Formula: C₁₅H₁₂ClN₃

SMILES:

Clc1ccc(\N=C/c2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C15H12ClN3/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(16)7-9-12/h2-10H,1H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3859 kcal/mol

Physical Properties
Molecular Weight: 269.735 g/mol	logS: -4.18944	SlogP: 4.3365	Reactive groups: 0

Topological Properties
Globularity: 0.100818	Sterimol/B1: 2.63322	Sterimol/B2: 3.48914	Sterimol/B3: 3.6196
Sterimol/B4: 7.79117	Sterimol/L: 12.185

Surface and Volume Properties
Accessible surface: 469.587	Positive charged surface: 267.249	Negative charged surface: 202.339	Volume: 253.875
Hydrophobic surface: 429.629	Hydrophilic surface: 39.958

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.