MMsINC Database Search


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MMsINC code: MMs02406094

Type: Neutral
Formula: C₇H₉N₃O₂

SMILES:

O=[N+]([O-])c1ccc(nc1)NCC

InChI:

InChI=1/C7H9N3O2/c1-2-8-7-4-3-6(5-9-7)10(11)12/h3-5H,2H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5419 kcal/mol

Physical Properties
Molecular Weight: 167.168 g/mol	logS: -1.3519	SlogP: 1.4216	Reactive groups: 0

Topological Properties
Globularity: 0.0180811	Sterimol/B1: 2.37445	Sterimol/B2: 2.37604	Sterimol/B3: 3.54155
Sterimol/B4: 3.66041	Sterimol/L: 12.6296

Surface and Volume Properties
Accessible surface: 357.531	Positive charged surface: 209.98	Negative charged surface: 147.551	Volume: 152.5
Hydrophobic surface: 200.659	Hydrophilic surface: 156.872

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