MMsINC Database Search


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MMsINC code: MMs00045460

Type: Neutral
Formula: C₁₁H₈N₄O

SMILES:

[O-][n+]1c2cccnc2[nH]c1-c1cccnc1

InChI:

InChI=1/C11H8N4O/c16-15-9-4-2-6-13-10(9)14-11(15)8-3-1-5-12-7-8/h1-7H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3191 kcal/mol

Physical Properties
Molecular Weight: 212.212 g/mol	logS: -3.54431	SlogP: 1.2583	Reactive groups: 0

Topological Properties
Globularity: 0.0162661	Sterimol/B1: 2.12182	Sterimol/B2: 2.58739	Sterimol/B3: 2.93475
Sterimol/B4: 4.93008	Sterimol/L: 13.6905

Surface and Volume Properties
Accessible surface: 400.066	Positive charged surface: 250.786	Negative charged surface: 149.28	Volume: 191.75
Hydrophobic surface: 311.015	Hydrophilic surface: 89.051

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.