MMsINC Database Search


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MMsINC code: MMs02395672

Type: Neutral
Formula: C₉H₁₁N₃O

SMILES:

OC1CNC(=NC1)c1ncccc1

InChI:

InChI=1/C9H11N3O/c13-7-5-11-9(12-6-7)8-3-1-2-4-10-8/h1-4,7,13H,5-6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6379 kcal/mol

Physical Properties
Molecular Weight: 177.207 g/mol	logS: -0.46686	SlogP: -0.2077	Reactive groups: 0

Topological Properties
Globularity: 0.0311822	Sterimol/B1: 2.43932	Sterimol/B2: 2.89513	Sterimol/B3: 2.9279
Sterimol/B4: 4.83	Sterimol/L: 12.6893

Surface and Volume Properties
Accessible surface: 377.813	Positive charged surface: 286.487	Negative charged surface: 91.326	Volume: 170.5
Hydrophobic surface: 266.178	Hydrophilic surface: 111.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.