MMsINC Database Search


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MMsINC code: MMs02200462

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(NN\C=C\c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C17H15N3O/c21-17(13-6-2-1-3-7-13)20-19-11-10-14-12-18-16-9-5-4-8-15(14)16/h1-12,18-19H,(H,20,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7137 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.55867	SlogP: 3.0732	Reactive groups: 0

Topological Properties
Globularity: 8.87226e-07	Sterimol/B1: 2.09871	Sterimol/B2: 2.10872	Sterimol/B3: 3.59716
Sterimol/B4: 4.71105	Sterimol/L: 18.9821

Surface and Volume Properties
Accessible surface: 546.319	Positive charged surface: 271.393	Negative charged surface: 268.928	Volume: 276.625
Hydrophobic surface: 431.062	Hydrophilic surface: 115.257

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