MMsINC Database Search


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MMsINC code: MMs02651312

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C(/CC)\c1ccccc1

InChI:

InChI=1/C16H17N3O/c1-2-15(13-9-5-3-6-10-13)18-19-16(20)17-14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H2,17,19,20)/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4166 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.94326	SlogP: 3.6224	Reactive groups: 0

Topological Properties
Globularity: 0.0451411	Sterimol/B1: 2.02495	Sterimol/B2: 2.50008	Sterimol/B3: 4.21306
Sterimol/B4: 7.61637	Sterimol/L: 16.0116

Surface and Volume Properties
Accessible surface: 535.428	Positive charged surface: 310.528	Negative charged surface: 224.899	Volume: 271.5
Hydrophobic surface: 447.749	Hydrophilic surface: 87.679

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.