MMsINC Database Search


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MMsINC code: MMs00503274

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C(N\N=C\c1ccc(cc1)C(C)(C)C)c1cccnc1

InChI:

InChI=1/C17H19N3O/c1-17(2,3)15-8-6-13(7-9-15)11-19-20-16(21)14-5-4-10-18-12-14/h4-12H,1-3H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.163 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.29959	SlogP: 3.143	Reactive groups: 0

Topological Properties
Globularity: 0.0205421	Sterimol/B1: 2.3751	Sterimol/B2: 3.89086	Sterimol/B3: 4.17817
Sterimol/B4: 4.87413	Sterimol/L: 18.5843

Surface and Volume Properties
Accessible surface: 550.642	Positive charged surface: 359.4	Negative charged surface: 191.242	Volume: 291.25
Hydrophobic surface: 409.676	Hydrophilic surface: 140.966

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.