MMsINC Database Search


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MMsINC code: MMs02818970

Type: Neutral
Formula: C₁₂H₁₂ClN₅

SMILES:

Clc1ccc(N2Cc3c(nc(nc3N)N)C2)cc1

InChI:

InChI=1/C12H12ClN5/c13-7-1-3-8(4-2-7)18-5-9-10(6-18)16-12(15)17-11(9)14/h1-4H,5-6H2,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9746 kcal/mol

Physical Properties
Molecular Weight: 261.716 g/mol	logS: -3.34742	SlogP: 2.3474	Reactive groups: 0

Topological Properties
Globularity: 0.0215643	Sterimol/B1: 2.61994	Sterimol/B2: 3.20863	Sterimol/B3: 3.4431
Sterimol/B4: 4.92967	Sterimol/L: 15.3951

Surface and Volume Properties
Accessible surface: 463.877	Positive charged surface: 276.32	Negative charged surface: 187.557	Volume: 230.25
Hydrophobic surface: 268.582	Hydrophilic surface: 195.295

Pharmacophoric Properties
Hydrogen bond donors: 2	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.