MMsINC Database Search


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MMsINC code: MMs02878491

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)NCCCC

InChI:

InChI=1/C11H15N3O3/c1-2-3-7-12-11(15)13-9-5-4-6-10(8-9)14(16)17/h4-6,8H,2-3,7H2,1H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0676 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -3.26262	SlogP: 2.5164	Reactive groups: 0

Topological Properties
Globularity: 0.0193034	Sterimol/B1: 2.7585	Sterimol/B2: 2.83498	Sterimol/B3: 4.04016
Sterimol/B4: 4.70517	Sterimol/L: 17.2294

Surface and Volume Properties
Accessible surface: 474.206	Positive charged surface: 282.307	Negative charged surface: 191.899	Volume: 223.875
Hydrophobic surface: 302.34	Hydrophilic surface: 171.866

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.