MMsINC Database Search


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MMsINC code: MMs02691474

Type: Neutral
Formula: C₁₄H₁₀N₂O₅

SMILES:

Oc1ccc(cc1)\C=N\OC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H10N2O5/c17-13-6-4-10(5-7-13)9-15-21-14(18)11-2-1-3-12(8-11)16(19)20/h1-9,17H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.028 kcal/mol

Physical Properties
Molecular Weight: 286.243 g/mol	logS: -4.1105	SlogP: 2.4913	Reactive groups: 0

Topological Properties
Globularity: 0.00104434	Sterimol/B1: 2.097	Sterimol/B2: 2.23689	Sterimol/B3: 2.53514
Sterimol/B4: 6.30303	Sterimol/L: 17.9771

Surface and Volume Properties
Accessible surface: 514.716	Positive charged surface: 246.342	Negative charged surface: 268.374	Volume: 247.625
Hydrophobic surface: 316.541	Hydrophilic surface: 198.175

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.