MMsINC Database Search


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MMsINC code: MMs02991318

Type: Neutral
Formula: C₁₁H₉N₅O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1cnc(nc1)N

InChI:

InChI=1/C11H9N5O3/c12-11-14-5-8(6-15-11)13-4-7-3-9(16(18)19)1-2-10(7)17/h1-6,17H,(H2,12,14,15)/b13-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4987 kcal/mol

Physical Properties
Molecular Weight: 259.225 g/mol	logS: -2.96338	SlogP: 1.4232	Reactive groups: 0

Topological Properties
Globularity: 0.0208878	Sterimol/B1: 2.84216	Sterimol/B2: 2.8555	Sterimol/B3: 3.51746
Sterimol/B4: 5.35549	Sterimol/L: 15.8715

Surface and Volume Properties
Accessible surface: 464.45	Positive charged surface: 284.338	Negative charged surface: 180.112	Volume: 218
Hydrophobic surface: 216.263	Hydrophilic surface: 248.187

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.