MMsINC Database Search


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MMsINC code: MMs03036681

Type: Neutral
Formula: C₂₀H₁₂N₄O₅

SMILES:

O=C1N(C(=O)c2ncccc12)c1ccc(cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H12N4O5/c25-18(22-13-3-1-4-15(11-13)24(28)29)12-6-8-14(9-7-12)23-19(26)16-5-2-10-21-17(16)20(23)27/h1-11H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.82 kcal/mol

Physical Properties
Molecular Weight: 388.339 g/mol	logS: -5.41359	SlogP: 3.0427	Reactive groups: 0

Topological Properties
Globularity: 0.00793955	Sterimol/B1: 2.097	Sterimol/B2: 2.85565	Sterimol/B3: 3.61554
Sterimol/B4: 6.10987	Sterimol/L: 20.9665

Surface and Volume Properties
Accessible surface: 605.248	Positive charged surface: 289.063	Negative charged surface: 316.185	Volume: 327.875
Hydrophobic surface: 389.703	Hydrophilic surface: 215.545

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

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Ions/Tautomers related molecules: no related molecules available.