MMsINC Database Search


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MMsINC code: MMs03207594

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1N\C(=C\C)\C(=O)N(C)C1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N3O2/c1-3-12-16(21)19(2)14(15(20)18-12)8-10-9-17-13-7-5-4-6-11(10)13/h3-7,9,14,17H,8H2,1-2H3,(H,18,20)/b12-3+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3417 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.67653	SlogP: 1.57097	Reactive groups: 0

Topological Properties
Globularity: 0.0506414	Sterimol/B1: 2.70797	Sterimol/B2: 3.68899	Sterimol/B3: 3.98534
Sterimol/B4: 5.12682	Sterimol/L: 15.6483

Surface and Volume Properties
Accessible surface: 500.673	Positive charged surface: 326.931	Negative charged surface: 170.432	Volume: 272.625
Hydrophobic surface: 368.802	Hydrophilic surface: 131.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.