MMsINC Database Search


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MMsINC code: MMs00829696

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O(CC)c1nc(nc(c1)-c1ccccc1)N

InChI:

InChI=1/C12H13N3O/c1-2-16-11-8-10(14-12(13)15-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.22537 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -3.69439	SlogP: 2.1245	Reactive groups: 0

Topological Properties
Globularity: 0.0091832	Sterimol/B1: 2.37516	Sterimol/B2: 2.37622	Sterimol/B3: 2.90793
Sterimol/B4: 6.88604	Sterimol/L: 14.7902

Surface and Volume Properties
Accessible surface: 452.03	Positive charged surface: 293.224	Negative charged surface: 153.115	Volume: 213.5
Hydrophobic surface: 312.493	Hydrophilic surface: 139.537

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.