MMsINC Database Search


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MMsINC code: MMs02644912

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C14H11N3O2/c1-9-2-7-12-13(8-9)16-14(15-12)10-3-5-11(6-4-10)17(18)19/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5104 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -5.75439	SlogP: 3.44652	Reactive groups: 0

Topological Properties
Globularity: 0.00335431	Sterimol/B1: 2.10353	Sterimol/B2: 2.51225	Sterimol/B3: 2.83374
Sterimol/B4: 5.27059	Sterimol/L: 16.2647

Surface and Volume Properties
Accessible surface: 475.728	Positive charged surface: 227.42	Negative charged surface: 248.308	Volume: 233.875
Hydrophobic surface: 356.683	Hydrophilic surface: 119.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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.