MMsINC Database Search


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MMsINC code: MMs02541354

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

Oc1n(ncc2-c1c(nc2C)C)-c1ccccc1

InChI:

InChI=1/C14H13N3O/c1-9-12-8-15-17(11-6-4-3-5-7-11)14(18)13(12)10(2)16-9/h3-8,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.707 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.73462	SlogP: 2.69454	Reactive groups: 0

Topological Properties
Globularity: 0.0519873	Sterimol/B1: 2.72978	Sterimol/B2: 2.81975	Sterimol/B3: 3.17421
Sterimol/B4: 6.54027	Sterimol/L: 14.2478

Surface and Volume Properties
Accessible surface: 458.231	Positive charged surface: 283.222	Negative charged surface: 164.111	Volume: 235.75
Hydrophobic surface: 396.848	Hydrophilic surface: 61.383

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.