MMsINC Database Search


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MMsINC code: MMs02752305

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(N(CC)c1ccccc1)c1n(ncc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.887 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.05906	SlogP: 2.446	Reactive groups: 0

Topological Properties
Globularity: 0.0463748	Sterimol/B1: 2.07534	Sterimol/B2: 2.50317	Sterimol/B3: 3.50184
Sterimol/B4: 6.82843	Sterimol/L: 13.0053

Surface and Volume Properties
Accessible surface: 438.235	Positive charged surface: 298.708	Negative charged surface: 139.526	Volume: 227
Hydrophobic surface: 376.287	Hydrophilic surface: 61.948

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.