MMsINC Database Search


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MMsINC code: MMs01620421

Type: Neutral
Formula: C₁₅H₉N₅O₃

SMILES:

O=C/1Nc2c(cc([N+](=O)[O-])cc2)\C\1=N\n1ncc2c1cccc2

InChI:

InChI=1/C15H9N5O3/c21-15-14(11-7-10(20(22)23)5-6-12(11)17-15)18-19-13-4-2-1-3-9(13)8-16-19/h1-8H,(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.57 kcal/mol

Physical Properties
Molecular Weight: 307.269 g/mol	logS: -5.00871	SlogP: 2.149	Reactive groups: 0

Topological Properties
Globularity: 0.105501	Sterimol/B1: 2.83031	Sterimol/B2: 3.74224	Sterimol/B3: 5.11925
Sterimol/B4: 5.35027	Sterimol/L: 15.506

Surface and Volume Properties
Accessible surface: 504.388	Positive charged surface: 245.91	Negative charged surface: 254.255	Volume: 261
Hydrophobic surface: 322.916	Hydrophilic surface: 181.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.