MMsINC Database Search


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MMsINC code: MMs03469622

Type: Neutral
Formula: C₁₃H₁₃ClN₆

SMILES:

ClCc1cc(ccc1)Cn1c2nc(nc(N)c2nc1)N

InChI:

InChI=1/C13H13ClN6/c14-5-8-2-1-3-9(4-8)6-20-7-17-10-11(15)18-13(16)19-12(10)20/h1-4,7H,5-6H2,(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2069 kcal/mol

Physical Properties
Molecular Weight: 288.742 g/mol	logS: -4.22745	SlogP: 2.3106	Reactive groups: 1

Topological Properties
Globularity: 0.130854	Sterimol/B1: 3.0574	Sterimol/B2: 3.57964	Sterimol/B3: 4.67595
Sterimol/B4: 6.46098	Sterimol/L: 12.7287

Surface and Volume Properties
Accessible surface: 498.165	Positive charged surface: 324.764	Negative charged surface: 173.401	Volume: 258.125
Hydrophobic surface: 222.486	Hydrophilic surface: 275.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.