MMsINC Database Search


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MMsINC code: MMs03807384

Type: Neutral
Formula: C₁₁H₉N₃O₄

SMILES:

OC=1N(Cc2ccccc2)C(=O)NC(=O)C=1N=O

InChI:

InChI=1/C11H9N3O4/c15-9-8(13-18)10(16)14(11(17)12-9)6-7-4-2-1-3-5-7/h1-5,16H,6H2,(H,12,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8463 kcal/mol

Physical Properties
Molecular Weight: 247.21 g/mol	logS: -2.53122	SlogP: 1.4983	Reactive groups: 0

Topological Properties
Globularity: 0.149648	Sterimol/B1: 2.16184	Sterimol/B2: 3.77574	Sterimol/B3: 4.54909
Sterimol/B4: 4.73452	Sterimol/L: 12.1989

Surface and Volume Properties
Accessible surface: 416.593	Positive charged surface: 217.881	Negative charged surface: 198.712	Volume: 207.375
Hydrophobic surface: 261.066	Hydrophilic surface: 155.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.