MMsINC Database Search


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MMsINC code: MMs02629796

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(Nc1ccccc1CC)c1nn(cc1)C

InChI:

InChI=1/C13H15N3O/c1-3-10-6-4-5-7-11(10)14-13(17)12-8-9-16(2)15-12/h4-9H,3H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8254 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.51353	SlogP: 2.59397	Reactive groups: 0

Topological Properties
Globularity: 0.0348045	Sterimol/B1: 2.25117	Sterimol/B2: 2.46441	Sterimol/B3: 3.4284
Sterimol/B4: 7.1821	Sterimol/L: 14.1012

Surface and Volume Properties
Accessible surface: 464.348	Positive charged surface: 301.21	Negative charged surface: 163.138	Volume: 231.75
Hydrophobic surface: 370.836	Hydrophilic surface: 93.512

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.