MMsINC Database Search


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MMsINC code: MMs03195448

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C12H15N3O3/c13-12(16)9-4-5-10(11(8-9)15(17)18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.718 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -3.10879	SlogP: 1.684	Reactive groups: 0

Topological Properties
Globularity: 0.0975875	Sterimol/B1: 2.4492	Sterimol/B2: 3.61801	Sterimol/B3: 3.62419
Sterimol/B4: 6.63887	Sterimol/L: 13.7779

Surface and Volume Properties
Accessible surface: 436.172	Positive charged surface: 271.745	Negative charged surface: 164.428	Volume: 226
Hydrophobic surface: 259.508	Hydrophilic surface: 176.664

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.