MMsINC Database Search


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MMsINC code: MMs00557301

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(Nc1cc(N2CCCC2)c([N+](=O)[O-])cc1C)C

InChI:

InChI=1/C13H17N3O3/c1-9-7-13(16(18)19)12(15-5-3-4-6-15)8-11(9)14-10(2)17/h7-8H,3-6H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.816 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -3.02482	SlogP: 2.46182	Reactive groups: 0

Topological Properties
Globularity: 0.0932418	Sterimol/B1: 3.38335	Sterimol/B2: 3.60453	Sterimol/B3: 4.15291
Sterimol/B4: 7.49044	Sterimol/L: 11.831

Surface and Volume Properties
Accessible surface: 478.466	Positive charged surface: 306.284	Negative charged surface: 172.182	Volume: 246.375
Hydrophobic surface: 356.875	Hydrophilic surface: 121.591

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.