MMsINC Database Search


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MMsINC code: MMs02143269

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O=C1Nc2c(cccc2)C1C(C[N+](=O)[O-])c1ncccc1

InChI:

InChI=1/C15H13N3O3/c19-15-14(10-5-1-2-7-13(10)17-15)11(9-18(20)21)12-6-3-4-8-16-12/h1-8,11,14H,9H2,(H,17,19)/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5615 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -3.00482	SlogP: 2.1778	Reactive groups: 1

Topological Properties
Globularity: 0.558792	Sterimol/B1: 2.95544	Sterimol/B2: 3.06795	Sterimol/B3: 6.09461
Sterimol/B4: 7.06344	Sterimol/L: 11.5436

Surface and Volume Properties
Accessible surface: 454.208	Positive charged surface: 248.873	Negative charged surface: 205.335	Volume: 253
Hydrophobic surface: 307.499	Hydrophilic surface: 146.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.