MMsINC Database Search


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MMsINC code: MMs00679455

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

O=C(Nc1c2c(ccc1)cccc2)Cn1cncc1-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H16N4O3/c26-21(23-19-7-3-5-15-4-1-2-6-18(15)19)13-24-14-22-12-20(24)16-8-10-17(11-9-16)25(27)28/h1-12,14H,13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.413 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -6.94283	SlogP: 4.5166	Reactive groups: 0

Topological Properties
Globularity: 0.104732	Sterimol/B1: 3.21509	Sterimol/B2: 4.77586	Sterimol/B3: 4.80953
Sterimol/B4: 7.63631	Sterimol/L: 14.8848

Surface and Volume Properties
Accessible surface: 604.348	Positive charged surface: 314.937	Negative charged surface: 279.03	Volume: 338
Hydrophobic surface: 476.841	Hydrophilic surface: 127.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.