MMsINC Database Search


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MMsINC code: MMs02509189

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1NCC(N(N=O)C(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17N3O2/c21-17-11-15(13-7-3-1-4-8-13)20(19-22)16(12-18-17)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,18,21)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.731 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.52996	SlogP: 3.1633	Reactive groups: 0

Topological Properties
Globularity: 0.122847	Sterimol/B1: 2.50056	Sterimol/B2: 3.31813	Sterimol/B3: 3.521
Sterimol/B4: 7.83039	Sterimol/L: 13.9892

Surface and Volume Properties
Accessible surface: 509.319	Positive charged surface: 290.033	Negative charged surface: 219.286	Volume: 279
Hydrophobic surface: 436.201	Hydrophilic surface: 73.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.