MMsINC Database Search


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MMsINC code: MMs00324239

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CCC(CC2)C)cc1

InChI:

InChI=1/C13H17N3O3/c1-9-4-6-15(7-5-9)11-3-2-10(13(14)17)8-12(11)16(18)19/h2-3,8-9H,4-7H2,1H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.082 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -3.62401	SlogP: 1.93	Reactive groups: 0

Topological Properties
Globularity: 0.0789852	Sterimol/B1: 3.26201	Sterimol/B2: 3.61032	Sterimol/B3: 3.63157
Sterimol/B4: 5.85295	Sterimol/L: 14.6796

Surface and Volume Properties
Accessible surface: 464.029	Positive charged surface: 292.274	Negative charged surface: 171.755	Volume: 243.375
Hydrophobic surface: 265.442	Hydrophilic surface: 198.587

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.