MMsINC Database Search


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MMsINC code: MMs01232094

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(N(C1=NCCC1)c1ccccc1)Nc1ccccc1

InChI:

InChI=1/C17H17N3O/c21-17(19-14-8-3-1-4-9-14)20(16-12-7-13-18-16)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.002 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.86067	SlogP: 3.9174	Reactive groups: 0

Topological Properties
Globularity: 0.0763313	Sterimol/B1: 3.08225	Sterimol/B2: 3.38901	Sterimol/B3: 3.7874
Sterimol/B4: 7.18298	Sterimol/L: 14.2858

Surface and Volume Properties
Accessible surface: 521.271	Positive charged surface: 322.956	Negative charged surface: 198.315	Volume: 280.25
Hydrophobic surface: 487.698	Hydrophilic surface: 33.573

Pharmacophoric Properties
Hydrogen bond donors: 1	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.