MMsINC Database Search


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MMsINC code: MMs01641746

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(NC1CCCC1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C13H15N3O/c17-13(14-9-5-1-2-6-9)12-10-7-3-4-8-11(10)15-16-12/h3-4,7-9H,1-2,5-6H2,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3461 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.92257	SlogP: 2.2353	Reactive groups: 0

Topological Properties
Globularity: 0.0512678	Sterimol/B1: 2.45953	Sterimol/B2: 3.4481	Sterimol/B3: 3.54085
Sterimol/B4: 5.81366	Sterimol/L: 14.8144

Surface and Volume Properties
Accessible surface: 456.41	Positive charged surface: 291.942	Negative charged surface: 158.625	Volume: 227
Hydrophobic surface: 361.073	Hydrophilic surface: 95.337

Pharmacophoric Properties
Hydrogen bond donors: 3	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.