MMsINC Database Search


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MMsINC code: MMs02818947

Type: Neutral
Formula: C₁₁H₁₁N₅O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1c(nc(nc1N)N)C

InChI:

InChI=1/C11H11N5O2/c1-6-9(10(12)15-11(13)14-6)7-2-4-8(5-3-7)16(17)18/h2-5H,1H3,(H4,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0295 kcal/mol

Physical Properties
Molecular Weight: 245.242 g/mol	logS: -4.1725	SlogP: 1.52462	Reactive groups: 0

Topological Properties
Globularity: 0.080277	Sterimol/B1: 2.09056	Sterimol/B2: 2.61499	Sterimol/B3: 3.74172
Sterimol/B4: 6.93512	Sterimol/L: 14.1695

Surface and Volume Properties
Accessible surface: 440.199	Positive charged surface: 250.781	Negative charged surface: 187.732	Volume: 216.75
Hydrophobic surface: 191.934	Hydrophilic surface: 248.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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.