MMsINC Database Search


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MMsINC code: MMs01312150

Type: Neutral
Formula: C₁₁H₇N₅O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1-c1[nH]c2c(n1)NC=NC2=O

InChI:

InChI=1/C11H7N5O4/c17-7-2-1-5(16(19)20)3-6(7)9-14-8-10(15-9)12-4-13-11(8)18/h1-4,17H,(H2,12,13,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5286 kcal/mol

Physical Properties
Molecular Weight: 273.208 g/mol	logS: -4.27007	SlogP: 1.2845	Reactive groups: 0

Topological Properties
Globularity: 0.0022975	Sterimol/B1: 2.13267	Sterimol/B2: 2.15209	Sterimol/B3: 3.93141
Sterimol/B4: 5.37739	Sterimol/L: 14.2001

Surface and Volume Properties
Accessible surface: 447.093	Positive charged surface: 231.253	Negative charged surface: 215.84	Volume: 214.375
Hydrophobic surface: 153.837	Hydrophilic surface: 293.256

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.