MMsINC Database Search


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MMsINC code: MMs03083605

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)CC)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H17N3O4/c1-2-16(23)21-17(13-5-3-7-14(11-13)22(25)26)15-9-8-12-6-4-10-20-18(12)19(15)24/h3-11,17,24H,2H2,1H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8302 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.52486	SlogP: 3.5597	Reactive groups: 0

Topological Properties
Globularity: 0.23313	Sterimol/B1: 2.29822	Sterimol/B2: 3.32925	Sterimol/B3: 5.33878
Sterimol/B4: 12.1397	Sterimol/L: 13.1102

Surface and Volume Properties
Accessible surface: 588.997	Positive charged surface: 326.849	Negative charged surface: 256.925	Volume: 322.75
Hydrophobic surface: 403.434	Hydrophilic surface: 185.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.