MMsINC Database Search


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MMsINC code: MMs02367232

Type: Neutral
Formula: C₁₃H₁₂ClN₇

SMILES:

Clc1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1

InChI:

InChI=1/C13H12ClN7/c14-7-1-3-8(4-2-7)17-5-9-6-18-12-10(19-9)11(15)20-13(16)21-12/h1-4,6,17H,5H2,(H4,15,16,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4722 kcal/mol

Physical Properties
Molecular Weight: 301.741 g/mol	logS: -3.63033	SlogP: 2.1161	Reactive groups: 0

Topological Properties
Globularity: 0.0611992	Sterimol/B1: 2.40422	Sterimol/B2: 4.13341	Sterimol/B3: 4.76661
Sterimol/B4: 4.81057	Sterimol/L: 18.0483

Surface and Volume Properties
Accessible surface: 523.798	Positive charged surface: 322.199	Negative charged surface: 201.599	Volume: 262.25
Hydrophobic surface: 281.918	Hydrophilic surface: 241.88

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.