MMsINC Database Search


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MMsINC code: MMs03265222

Type: Neutral
Formula: C₁₃H₁₂ClN₅

SMILES:

Clc1ncnc2n(cnc12)C(C)c1ccc(N)cc1

InChI:

InChI=1/C13H12ClN5/c1-8(9-2-4-10(15)5-3-9)19-7-18-11-12(14)16-6-17-13(11)19/h2-8H,15H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5539 kcal/mol

Physical Properties
Molecular Weight: 273.727 g/mol	logS: -4.22749	SlogP: 2.7667	Reactive groups: 0

Topological Properties
Globularity: 0.202575	Sterimol/B1: 2.24602	Sterimol/B2: 2.27012	Sterimol/B3: 5.80954
Sterimol/B4: 6.82166	Sterimol/L: 13.887

Surface and Volume Properties
Accessible surface: 478.446	Positive charged surface: 279.007	Negative charged surface: 199.439	Volume: 244.5
Hydrophobic surface: 305.346	Hydrophilic surface: 173.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.