MMsINC Database Search


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MMsINC code: MMs01120485

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.926 kcal/mol

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

Topological Properties
Globularity: 0.0207234	Sterimol/B1: 2.37533	Sterimol/B2: 3.9155	Sterimol/B3: 4.11003
Sterimol/B4: 4.8739	Sterimol/L: 18.5796

Surface and Volume Properties
Accessible surface: 551.308	Positive charged surface: 360.054	Negative charged surface: 191.254	Volume: 289.625
Hydrophobic surface: 410.063	Hydrophilic surface: 141.245

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.