MMsINC Database Search


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MMsINC code: MMs00778058

Type: Neutral
Formula: C₁₁H₁₃N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CCCC2)cc1

InChI:

InChI=1/C11H13N3O3/c12-11(15)8-3-4-9(10(7-8)14(16)17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.288 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -2.90702	SlogP: 1.2939	Reactive groups: 0

Topological Properties
Globularity: 0.0869659	Sterimol/B1: 2.48392	Sterimol/B2: 3.35077	Sterimol/B3: 3.40448
Sterimol/B4: 6.72092	Sterimol/L: 12.5802

Surface and Volume Properties
Accessible surface: 420.026	Positive charged surface: 255.896	Negative charged surface: 164.13	Volume: 210.5
Hydrophobic surface: 233.145	Hydrophilic surface: 186.881

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.