MMsINC Database Search


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MMsINC code: MMs02613719

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

OCCn1ncc(c1)-c1c2c(ncc1)cccc2

InChI:

InChI=1/C14H13N3O/c18-8-7-17-10-11(9-16-17)12-5-6-15-14-4-2-1-3-13(12)14/h1-6,9-10,18H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5689 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.52731	SlogP: 2.357	Reactive groups: 0

Topological Properties
Globularity: 0.0368386	Sterimol/B1: 2.56177	Sterimol/B2: 2.79781	Sterimol/B3: 3.39567
Sterimol/B4: 7.39018	Sterimol/L: 15.1889

Surface and Volume Properties
Accessible surface: 468.529	Positive charged surface: 317.164	Negative charged surface: 146.111	Volume: 234.875
Hydrophobic surface: 365.348	Hydrophilic surface: 103.181

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.