MMsINC Database Search


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MMsINC code: MMs01758723

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

O(C)c1cc(Nc2nc(nc3c2cccc3)-c2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C21H16N4O3/c1-28-17-6-4-5-15(13-17)22-21-18-7-2-3-8-19(18)23-20(24-21)14-9-11-16(12-10-14)25(26)27/h2-13H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.919 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -7.59227	SlogP: 4.9572	Reactive groups: 0

Topological Properties
Globularity: 0.0278546	Sterimol/B1: 2.0401	Sterimol/B2: 3.95735	Sterimol/B3: 7.05476
Sterimol/B4: 8.56546	Sterimol/L: 15.3045

Surface and Volume Properties
Accessible surface: 615.729	Positive charged surface: 327.28	Negative charged surface: 278.201	Volume: 341
Hydrophobic surface: 480.046	Hydrophilic surface: 135.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.