MMsINC Database Search


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MMsINC code: MMs03315303

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C(NCCNc1ccc([N+](=O)[O-])cc1)CC1CCC1

InChI:

InChI=1/C14H19N3O3/c18-14(10-11-2-1-3-11)16-9-8-15-12-4-6-13(7-5-12)17(19)20/h4-7,11,15H,1-3,8-10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1139 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -3.79689	SlogP: 2.3131	Reactive groups: 0

Topological Properties
Globularity: 0.0180591	Sterimol/B1: 2.54408	Sterimol/B2: 2.93977	Sterimol/B3: 3.34797
Sterimol/B4: 5.30527	Sterimol/L: 19.405

Surface and Volume Properties
Accessible surface: 545.577	Positive charged surface: 214.061	Negative charged surface: 169.255	Volume: 267.5
Hydrophobic surface: 400.229	Hydrophilic surface: 145.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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.