MMsINC Database Search


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MMsINC code: MMs00056947

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(N1CCc2nc3ncccc3cc2C1)C

InChI:

InChI=1/C13H13N3O/c1-9(17)16-6-4-12-11(8-16)7-10-3-2-5-14-13(10)15-12/h2-3,5,7H,4,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2696 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.80919	SlogP: 1.80077	Reactive groups: 0

Topological Properties
Globularity: 0.0524718	Sterimol/B1: 2.1345	Sterimol/B2: 2.22724	Sterimol/B3: 3.91263
Sterimol/B4: 6.20841	Sterimol/L: 13.3664

Surface and Volume Properties
Accessible surface: 429.984	Positive charged surface: 287.222	Negative charged surface: 137.918	Volume: 218.75
Hydrophobic surface: 350.189	Hydrophilic surface: 79.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.