MMsINC Database Search


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MMsINC code: MMs02241710

Type: Neutral
Formula: C₁₃H₁₅N₅

SMILES:

n1c(nc(nc1NCc1ccccc1)N)C(C)=C

InChI:

InChI=1/C13H15N5/c1-9(2)11-16-12(14)18-13(17-11)15-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-39.3926 kcal/mol

Physical Properties
Molecular Weight: 241.298 g/mol	logS: -3.25748	SlogP: 2.3654	Reactive groups: 0

Topological Properties
Globularity: 0.0562789	Sterimol/B1: 3.61604	Sterimol/B2: 3.6183	Sterimol/B3: 3.92522
Sterimol/B4: 6.18844	Sterimol/L: 15.5134

Surface and Volume Properties
Accessible surface: 504.127	Positive charged surface: 327.946	Negative charged surface: 176.181	Volume: 240.875
Hydrophobic surface: 329.56	Hydrophilic surface: 174.567

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.