MMsINC Database Search


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MMsINC code: MMs01740846

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C1N(c2c(-c3c1n(nc3)C)cccc2)CC

InChI:

InChI=1/C13H13N3O/c1-3-16-11-7-5-4-6-9(11)10-8-14-15(2)12(10)13(16)17/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3652 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.83994	SlogP: 2.4264	Reactive groups: 0

Topological Properties
Globularity: 0.0541659	Sterimol/B1: 2.06728	Sterimol/B2: 2.41679	Sterimol/B3: 3.42508
Sterimol/B4: 7.88294	Sterimol/L: 12.2281

Surface and Volume Properties
Accessible surface: 434.967	Positive charged surface: 292.372	Negative charged surface: 142.595	Volume: 221
Hydrophobic surface: 358.212	Hydrophilic surface: 76.755

Pharmacophoric Properties
Hydrogen bond donors: 0	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.