MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01898680

Type: Neutral
Formula: C₂₀H₁₄N₄O₄

SMILES:

o1c2cccnc2nc1-c1cc(\N=C\c2cc([N+](=O)[O-])ccc2O)c(cc1)C

InChI:

InChI=1/C20H14N4O4/c1-12-4-5-13(20-23-19-18(28-20)3-2-8-21-19)10-16(12)22-11-14-9-15(24(26)27)6-7-17(14)25/h2-11,25H,1H3/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.902 kcal/mol

Physical Properties
Molecular Weight: 374.356 g/mol	logS: -7.66552	SlogP: 4.56262	Reactive groups: 0

Topological Properties
Globularity: 0.0357613	Sterimol/B1: 2.26957	Sterimol/B2: 3.30259	Sterimol/B3: 4.00105
Sterimol/B4: 9.67212	Sterimol/L: 17.9742

Surface and Volume Properties
Accessible surface: 624.3	Positive charged surface: 347.02	Negative charged surface: 277.28	Volume: 333.375
Hydrophobic surface: 436.385	Hydrophilic surface: 187.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.