MMsINC Database Search


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MMsINC code: MMs02014244

Type: Neutral
Formula: C₁₄H₁₀N₂O₃

SMILES:

O=C(\C=C\c1cc([N+](=O)[O-])ccc1)c1cccnc1

InChI:

InChI=1/C14H10N2O3/c17-14(12-4-2-8-15-10-12)7-6-11-3-1-5-13(9-11)16(18)19/h1-10H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5574 kcal/mol

Physical Properties
Molecular Weight: 254.245 g/mol	logS: -3.4956	SlogP: 2.8859	Reactive groups: 1

Topological Properties
Globularity: 3.41121e-07	Sterimol/B1: 2.09796	Sterimol/B2: 2.10212	Sterimol/B3: 2.56423
Sterimol/B4: 5.9122	Sterimol/L: 16.3679

Surface and Volume Properties
Accessible surface: 467.671	Positive charged surface: 221.142	Negative charged surface: 246.529	Volume: 233.25
Hydrophobic surface: 335.28	Hydrophilic surface: 132.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.