MMsINC Database Search


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MMsINC code: MMs02838443

Type: Neutral
Formula: C₉H₁₁N₃O

SMILES:

O(C)c1cc2nc(n(c2cc1)C)N

InChI:

InChI=1/C9H11N3O/c1-12-8-4-3-6(13-2)5-7(8)11-9(12)10/h3-5H,1-2H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7377 kcal/mol

Physical Properties
Molecular Weight: 177.207 g/mol	logS: -2.07159	SlogP: 1.5233	Reactive groups: 0

Topological Properties
Globularity: 0.0151033	Sterimol/B1: 2.26782	Sterimol/B2: 2.37945	Sterimol/B3: 2.51267
Sterimol/B4: 5.65981	Sterimol/L: 12.6068

Surface and Volume Properties
Accessible surface: 372.784	Positive charged surface: 280.466	Negative charged surface: 92.3173	Volume: 172.75
Hydrophobic surface: 262.983	Hydrophilic surface: 109.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.