MMsINC Database Search


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MMsINC code: MMs00613516

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O=C(Nc1cccnc1)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C13H11N3O3/c1-9-7-10(4-5-12(9)16(18)19)13(17)15-11-3-2-6-14-8-11/h2-8H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8564 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -3.04743	SlogP: 2.55052	Reactive groups: 0

Topological Properties
Globularity: 0.0186431	Sterimol/B1: 2.44397	Sterimol/B2: 2.51442	Sterimol/B3: 3.06788
Sterimol/B4: 5.90225	Sterimol/L: 15.6856

Surface and Volume Properties
Accessible surface: 460.235	Positive charged surface: 254.638	Negative charged surface: 205.597	Volume: 231.125
Hydrophobic surface: 333.456	Hydrophilic surface: 126.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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.