MMsINC Database Search


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MMsINC code: MMs02791419

Type: Neutral
Formula: C₁₄H₁₀N₂O₃

SMILES:

O=C(NO)c1ccc(cc1)-c1ccccc1N=C=O

InChI:

InChI=1/C14H10N2O3/c17-9-15-13-4-2-1-3-12(13)10-5-7-11(8-6-10)14(18)16-19/h1-8,19H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7678 kcal/mol

Physical Properties
Molecular Weight: 254.245 g/mol	logS: -3.79708	SlogP: 2.4399	Reactive groups: 1

Topological Properties
Globularity: 0.0415667	Sterimol/B1: 2.11091	Sterimol/B2: 2.41729	Sterimol/B3: 3.53728
Sterimol/B4: 7.19723	Sterimol/L: 14.9764

Surface and Volume Properties
Accessible surface: 461.524	Positive charged surface: 235.603	Negative charged surface: 221.495	Volume: 231.375
Hydrophobic surface: 261.472	Hydrophilic surface: 200.052

Pharmacophoric Properties
Hydrogen bond donors: 2	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.