MMsINC Database Search


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MMsINC code: MMs00667608

Type: Neutral
Formula: C₂₁H₁₆N₄O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1cc([N+](=O)[O-])ccc
1

InChI:

InChI=1/C21H16N4O4/c26-20(13-29-17-5-3-4-16(12-17)25(27)28)22-15-10-8-14(9-11-15)21-23-18-6-1-2-7-19(18)24-21/h1-12H,13H2,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.179 kcal/mol

Physical Properties
Molecular Weight: 388.383 g/mol	logS: -7.32728	SlogP: 4.1556	Reactive groups: 0

Topological Properties
Globularity: 0.00724518	Sterimol/B1: 2.4894	Sterimol/B2: 2.97423	Sterimol/B3: 4.75242
Sterimol/B4: 4.92383	Sterimol/L: 23.1098

Surface and Volume Properties
Accessible surface: 667.925	Positive charged surface: 339.801	Negative charged surface: 328.124	Volume: 350.5
Hydrophobic surface: 495.206	Hydrophilic surface: 172.719

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.