MMsINC Database Search


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MMsINC code: MMs01822537

Type: Neutral
Formula: C₂₀H₁₂N₄O₅

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])\C=N\N=C1c2c(-c3c1cccc3
)cccc2

InChI:

InChI=1/C20H12N4O5/c25-20-12(9-13(23(26)27)10-18(20)24(28)29)11-21-22-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,25H/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.726 kcal/mol

Physical Properties
Molecular Weight: 388.339 g/mol	logS: -7.55899	SlogP: 4.0605	Reactive groups: 0

Topological Properties
Globularity: 0.0109979	Sterimol/B1: 2.46388	Sterimol/B2: 2.79813	Sterimol/B3: 3.56133
Sterimol/B4: 7.53279	Sterimol/L: 17.8658

Surface and Volume Properties
Accessible surface: 593.139	Positive charged surface: 267.677	Negative charged surface: 314.019	Volume: 329.875
Hydrophobic surface: 386.701	Hydrophilic surface: 206.438

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.