MMsINC Database Search


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MMsINC code: MMs02132533

Type: Neutral
Formula: C₉H₈N₄O

SMILES:

O=C1N=C(NN=C1C)c1ncccc1

InChI:

InChI=1/C9H8N4O/c1-6-9(14)11-8(13-12-6)7-4-2-3-5-10-7/h2-5H,1H3,(H,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3503 kcal/mol

Physical Properties
Molecular Weight: 188.19 g/mol	logS: -1.60211	SlogP: 0.3339	Reactive groups: 0

Topological Properties
Globularity: 0.0072568	Sterimol/B1: 2.37334	Sterimol/B2: 2.37704	Sterimol/B3: 3.52843
Sterimol/B4: 4.14208	Sterimol/L: 12.9156

Surface and Volume Properties
Accessible surface: 379.515	Positive charged surface: 233.606	Negative charged surface: 145.909	Volume: 172.875
Hydrophobic surface: 245.561	Hydrophilic surface: 133.954

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.