MMsINC Database Search


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MMsINC code: MMs03169217

Type: Neutral
Formula: C₁₁H₁₂N₆O

SMILES:

O=Nc1c(nc(nc1N)NCc1ccccc1)N

InChI:

InChI=1/C11H12N6O/c12-9-8(17-18)10(13)16-11(15-9)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5993 kcal/mol

Physical Properties
Molecular Weight: 244.258 g/mol	logS: -2.97506	SlogP: 1.9174	Reactive groups: 0

Topological Properties
Globularity: 0.0648784	Sterimol/B1: 3.61697	Sterimol/B2: 3.62772	Sterimol/B3: 4.12916
Sterimol/B4: 5.02361	Sterimol/L: 15.3162

Surface and Volume Properties
Accessible surface: 469.843	Positive charged surface: 293.571	Negative charged surface: 176.272	Volume: 222.375
Hydrophobic surface: 265.781	Hydrophilic surface: 204.062

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.