MMsINC Database Search


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MMsINC code: MMs02238599

Type: Neutral
Formula: C₉H₈N₄O₂

SMILES:

O=C1N(N=Nc2c1cccc2)NC(=O)C

InChI:

InChI=1/C9H8N4O2/c1-6(14)11-13-9(15)7-4-2-3-5-8(7)10-12-13/h2-5H,1H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9535 kcal/mol

Physical Properties
Molecular Weight: 204.189 g/mol	logS: -2.04657	SlogP: 1.1922	Reactive groups: 0

Topological Properties
Globularity: 0.0342786	Sterimol/B1: 3.05962	Sterimol/B2: 3.07912	Sterimol/B3: 3.7643
Sterimol/B4: 4.0015	Sterimol/L: 13.1331

Surface and Volume Properties
Accessible surface: 389.944	Positive charged surface: 194.226	Negative charged surface: 195.718	Volume: 178.25
Hydrophobic surface: 296.672	Hydrophilic surface: 93.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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.