MMsINC Database Search


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MMsINC code: MMs02114259

Type: Neutral
Formula: C₁₃H₁₃N₅O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCc3nc(ncc3C2)N)cc1

InChI:

InChI=1/C13H13N5O2/c14-13-15-7-9-8-17(6-5-12(9)16-13)10-1-3-11(4-2-10)18(19)20/h1-4,7H,5-6,8H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7002 kcal/mol

Physical Properties
Molecular Weight: 271.28 g/mol	logS: -3.43269	SlogP: 1.79607	Reactive groups: 0

Topological Properties
Globularity: 0.0271661	Sterimol/B1: 2.42202	Sterimol/B2: 3.0337	Sterimol/B3: 3.47234
Sterimol/B4: 5.24578	Sterimol/L: 16.2174

Surface and Volume Properties
Accessible surface: 478.538	Positive charged surface: 289.764	Negative charged surface: 188.773	Volume: 240.25
Hydrophobic surface: 274.428	Hydrophilic surface: 204.11

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.