MMsINC Database Search


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MMsINC code: MMs02224354

Type: Neutral
Formula: C₁₃H₁₂ClN₅

SMILES:

Clc1nc(N(C)C)c2ncn(c2n1)-c1ccccc1

InChI:

InChI=1/C13H12ClN5/c1-18(2)11-10-12(17-13(14)16-11)19(8-15-10)9-6-4-3-5-7-9/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.847 kcal/mol

Physical Properties
Molecular Weight: 273.727 g/mol	logS: -4.76451	SlogP: 2.5349	Reactive groups: 1

Topological Properties
Globularity: 0.0552011	Sterimol/B1: 2.44553	Sterimol/B2: 3.72907	Sterimol/B3: 4.6931
Sterimol/B4: 5.54214	Sterimol/L: 14.7866

Surface and Volume Properties
Accessible surface: 486.127	Positive charged surface: 304.238	Negative charged surface: 181.889	Volume: 248.75
Hydrophobic surface: 443.188	Hydrophilic surface: 42.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.