MMsINC Database Search


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MMsINC code: MMs01001557

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1[nH]cc(n1)-c1ccc(cc1C)C)C1CC1

InChI:

InChI=1/C15H17N3O/c1-9-3-6-12(10(2)7-9)13-8-16-15(17-13)18-14(19)11-4-5-11/h3,6-8,11H,4-5H2,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8464 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -4.44481	SlogP: 3.04204	Reactive groups: 0

Topological Properties
Globularity: 0.0270086	Sterimol/B1: 2.89056	Sterimol/B2: 3.16424	Sterimol/B3: 4.09054
Sterimol/B4: 4.13961	Sterimol/L: 17.087

Surface and Volume Properties
Accessible surface: 518.568	Positive charged surface: 327.207	Negative charged surface: 191.361	Volume: 259.5
Hydrophobic surface: 374.334	Hydrophilic surface: 144.234

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.