MMsINC Database Search


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MMsINC code: MMs02360720

Type: Neutral
Formula: C₁₀H₁₆N₄O₂

SMILES:

O=[N+]([O-])c1nc(C)c(CCCCC)c(n1)N

InChI:

InChI=1/C10H16N4O2/c1-3-4-5-6-8-7(2)12-10(14(15)16)13-9(8)11/h3-6H2,1-2H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4329 kcal/mol

Physical Properties
Molecular Weight: 224.264 g/mol	logS: -4.24659	SlogP: 2.00809	Reactive groups: 0

Topological Properties
Globularity: 0.0742487	Sterimol/B1: 2.62698	Sterimol/B2: 3.48497	Sterimol/B3: 4.61455
Sterimol/B4: 4.6551	Sterimol/L: 14.7128

Surface and Volume Properties
Accessible surface: 449.501	Positive charged surface: 271.382	Negative charged surface: 178.118	Volume: 212.75
Hydrophobic surface: 242.891	Hydrophilic surface: 206.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.