MMsINC Database Search


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MMsINC code: MMs00614993

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1nccnc1

InChI:

InChI=1/C13H13N3O/c1-9-5-10(2)7-11(6-9)16-13(17)12-8-14-3-4-15-12/h3-8H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1473 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -1.93935	SlogP: 2.34574	Reactive groups: 0

Topological Properties
Globularity: 0.0259636	Sterimol/B1: 2.26874	Sterimol/B2: 2.49414	Sterimol/B3: 2.95514
Sterimol/B4: 6.95513	Sterimol/L: 14.4781

Surface and Volume Properties
Accessible surface: 458.583	Positive charged surface: 324.593	Negative charged surface: 133.989	Volume: 227.5
Hydrophobic surface: 383.455	Hydrophilic surface: 75.128

Pharmacophoric Properties
Hydrogen bond donors: 1	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.