MMsINC Database Search


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MMsINC code: MMs02650266

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O=Cc1c2cc([N+](=O)[O-])ccc2n(Cc2ccccc2)c1\C=C/N(C)C

InChI:

InChI=1/C20H19N3O3/c1-21(2)11-10-20-18(14-24)17-12-16(23(25)26)8-9-19(17)22(20)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.234 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.42997	SlogP: 4.209	Reactive groups: 1

Topological Properties
Globularity: 0.0930022	Sterimol/B1: 3.39224	Sterimol/B2: 3.90749	Sterimol/B3: 5.70663
Sterimol/B4: 6.86603	Sterimol/L: 15.6353

Surface and Volume Properties
Accessible surface: 583.028	Positive charged surface: 330.575	Negative charged surface: 247.242	Volume: 336.125
Hydrophobic surface: 440.131	Hydrophilic surface: 142.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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.