MMsINC Database Search


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MMsINC code: MMs01954850

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(c2c(cccc2)C(NCC(O)c2ccccc2)=C1[N+](=O)[O-])C

InChI:

InChI=1/C18H17N3O4/c1-20-14-10-6-5-9-13(14)16(17(18(20)23)21(24)25)19-11-15(22)12-7-3-2-4-8-12/h2-10,15,19,22H,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.531 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.33331	SlogP: 2.027	Reactive groups: 1

Topological Properties
Globularity: 0.0788293	Sterimol/B1: 2.75204	Sterimol/B2: 5.00259	Sterimol/B3: 5.67058
Sterimol/B4: 5.86468	Sterimol/L: 15.4241

Surface and Volume Properties
Accessible surface: 554.565	Positive charged surface: 309.631	Negative charged surface: 244.934	Volume: 306.875
Hydrophobic surface: 405.008	Hydrophilic surface: 149.557

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.