MMsINC Database Search


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MMsINC code: MMs02179139

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C(NCC1N(N=O)CCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H17N3O2/c21-17(14-7-2-1-3-8-14)18-12-16-15-9-5-4-6-13(15)10-11-20(16)19-22/h1-9,16H,10-12H2,(H,18,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5288 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.68307	SlogP: 2.79267	Reactive groups: 0

Topological Properties
Globularity: 0.0634632	Sterimol/B1: 3.18336	Sterimol/B2: 3.40022	Sterimol/B3: 4.64931
Sterimol/B4: 4.88914	Sterimol/L: 16.37

Surface and Volume Properties
Accessible surface: 530.6	Positive charged surface: 283.924	Negative charged surface: 246.676	Volume: 284
Hydrophobic surface: 492.083	Hydrophilic surface: 38.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.