MMsINC Database Search


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MMsINC code: MMs00458366

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1ncccc1)NCc1ccccc1

InChI:

InChI=1/C13H13N3O/c17-13(16-12-8-4-5-9-14-12)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3793 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.24921	SlogP: 2.6697	Reactive groups: 0

Topological Properties
Globularity: 0.0532465	Sterimol/B1: 3.28052	Sterimol/B2: 3.61269	Sterimol/B3: 3.61982
Sterimol/B4: 4.38737	Sterimol/L: 16.1455

Surface and Volume Properties
Accessible surface: 474.884	Positive charged surface: 300.426	Negative charged surface: 174.459	Volume: 224
Hydrophobic surface: 387.585	Hydrophilic surface: 87.299

Pharmacophoric Properties
Hydrogen bond donors: 2	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.