MMsINC Database Search


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MMsINC code: MMs00780506

Type: Ionized
Formula: C₁₁H₁₆N₃O₃+

SMILES:

O=C(NCC[NH+](C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H15N3O3/c1-13(2)7-6-12-11(15)9-4-3-5-10(8-9)14(16)17/h3-5,8H,6-7H2,1-2H3,(H,12,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6704 kcal/mol

Physical Properties
Molecular Weight: 238.267 g/mol	logS: -2.19474	SlogP: -0.5309	Reactive groups: 0

Topological Properties
Globularity: 0.0525032	Sterimol/B1: 2.34667	Sterimol/B2: 3.74447	Sterimol/B3: 4.52317
Sterimol/B4: 5.16432	Sterimol/L: 15.4543

Surface and Volume Properties
Accessible surface: 472.219	Positive charged surface: 309.421	Negative charged surface: 162.798	Volume: 230.75
Hydrophobic surface: 290.664	Hydrophilic surface: 181.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00780505
CHEMBRIDGE-ZINC04725318