MMsINC Database Search


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MMsINC code: MMs00015632

Type: Neutral
Formula: C₈H₁₁N₃O₂

SMILES:

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

InChI:

InChI=1/C8H11N3O2/c1-2-5-9-8-4-3-7(6-10-8)11(12)13/h3-4,6H,2,5H2,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4671 kcal/mol

Physical Properties
Molecular Weight: 181.195 g/mol	logS: -1.55367	SlogP: 1.8117	Reactive groups: 0

Topological Properties
Globularity: 0.0193681	Sterimol/B1: 2.37522	Sterimol/B2: 2.37632	Sterimol/B3: 3.07845
Sterimol/B4: 4.05861	Sterimol/L: 14.0238

Surface and Volume Properties
Accessible surface: 384.349	Positive charged surface: 230.577	Negative charged surface: 153.771	Volume: 171
Hydrophobic surface: 230.818	Hydrophilic surface: 153.531

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.