MMsINC Database Search


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MMsINC code: MMs01662339

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C1NN=C(C=C1)C(=O)Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C15H17N3O2/c1-15(2,3)10-4-6-11(7-5-10)16-14(20)12-8-9-13(19)18-17-12/h4-9H,1-3H3,(H,16,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.744 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -4.97182	SlogP: 1.9646	Reactive groups: 0

Topological Properties
Globularity: 0.0386813	Sterimol/B1: 2.16138	Sterimol/B2: 3.83183	Sterimol/B3: 3.87089
Sterimol/B4: 4.86339	Sterimol/L: 16.7305

Surface and Volume Properties
Accessible surface: 509.858	Positive charged surface: 299.736	Negative charged surface: 210.123	Volume: 262.25
Hydrophobic surface: 305.44	Hydrophilic surface: 204.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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.