MMsINC Database Search


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MMsINC code: MMs02215332

Type: Neutral
Formula: C₁₁H₁₃N₅

SMILES:

n1c(nc(nc1N)N)-c1cccc(C)c1C

InChI:

InChI=1/C11H13N5/c1-6-4-3-5-8(7(6)2)9-14-10(12)16-11(13)15-9/h3-5H,1-2H3,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.9787 kcal/mol

Physical Properties
Molecular Weight: 215.26 g/mol	logS: -4.72894	SlogP: 1.31984	Reactive groups: 0

Topological Properties
Globularity: 0.0829894	Sterimol/B1: 2.50361	Sterimol/B2: 3.24442	Sterimol/B3: 3.48585
Sterimol/B4: 5.63911	Sterimol/L: 12.3983

Surface and Volume Properties
Accessible surface: 435.208	Positive charged surface: 284.043	Negative charged surface: 145.857	Volume: 209.5
Hydrophobic surface: 241.974	Hydrophilic surface: 193.234

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.