MMsINC Database Search


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MMsINC code: MMs02698746

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(Nc1ccccc1C)N\N=C\c1ccc(cc1)C

InChI:

InChI=1/C16H17N3O/c1-12-7-9-14(10-8-12)11-17-19-16(20)18-15-6-4-3-5-13(15)2/h3-11H,1-2H3,(H2,18,19,20)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6093 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.06972	SlogP: 3.45904	Reactive groups: 0

Topological Properties
Globularity: 0.0170866	Sterimol/B1: 2.53936	Sterimol/B2: 2.68132	Sterimol/B3: 3.26376
Sterimol/B4: 6.29079	Sterimol/L: 16.9395

Surface and Volume Properties
Accessible surface: 534.635	Positive charged surface: 318.303	Negative charged surface: 216.331	Volume: 274
Hydrophobic surface: 443.131	Hydrophilic surface: 91.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.